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ethyl [4-(3-methyl-1H-pyrazol-1-yl)phenyl]carbamate

PubChem CID
5305281
Structure
ethyl [4-(3-methyl-1H-pyrazol-1-yl)phenyl]carbamate_small.png
ethyl [4-(3-methyl-1H-pyrazol-1-yl)phenyl]carbamate_3D_Structure.png
Molecular Formula
Synonyms
  • ethyl [4-(3-methyl-1H-pyrazol-1-yl)phenyl]carbamate
  • SCHEMBL23657667
  • ZBYMGBQMWUAFFW-UHFFFAOYSA-N
  • STK735098
  • AKOS000646250
Molecular Weight
245.28 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-11-30
  • Modify:
    2024-12-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
ethyl [4-(3-methyl-1H-pyrazol-1-yl)phenyl]carbamate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl N-[4-(3-methylpyrazol-1-yl)phenyl]carbamate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C13H15N3O2/c1-3-18-13(17)14-11-4-6-12(7-5-11)16-9-8-10(2)15-16/h4-9H,3H2,1-2H3,(H,14,17)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

ZBYMGBQMWUAFFW-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCOC(=O)NC1=CC=C(C=C1)N2C=CC(=N2)C
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C13H15N3O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
245.28 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
245.116426730 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
245.116426730 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
56.2Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
277
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
NIST Number
338343
Library
Main library
Total Peaks
150
m/z Top Peak
172
m/z 2nd Highest
245
m/z 3rd Highest
77
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
IY-1-4428-3
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

8 Biological Test Results

8.1 BioAssay Results

9 Information Sources

  1. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Carbamic acid, [4-(3-methyl-1H-pyrazol-1-yl)phenyl]-, ethyl ester
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    Carbamic acid, [4-(3-methyl-1H-pyrazol-1-yl)phenyl]-, ethyl ester
    https://spectrabase.com/spectrum/36f9JJRPWa
  3. PubChem
  4. PATENTSCOPE (WIPO)
CONTENTS