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3-(1,3,5-Trimethyl-1H-pyrazol-4-yl)propanoic acid hydrochloride

PubChem CID
47000617
Structure
3-(1,3,5-Trimethyl-1H-pyrazol-4-yl)propanoic acid hydrochloride_small.png
3-(1,3,5-Trimethyl-1H-pyrazol-4-yl)propanoic acid hydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • 1269087-62-8
  • 3-(1,3,5-Trimethyl-1H-pyrazol-4-yl)propanoic acid hydrochloride
  • 3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid;hydrochloride
  • 3-(1,3,5-Trimethyl-1H-pyrazol-4-yl)propanoicacidhydrochloride
  • MFCD13186056
Molecular Weight
218.68 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2010-11-25
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-(1,3,5-Trimethyl-1H-pyrazol-4-yl)propanoic acid hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid;hydrochloride
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C9H14N2O2.ClH/c1-6-8(4-5-9(12)13)7(2)11(3)10-6;/h4-5H2,1-3H3,(H,12,13);1H
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

AWHFHCCPTUJTMO-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC1=C(C(=NN1C)C)CCC(=O)O.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C9H15ClN2O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
218.68 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
218.0822054 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
218.0822054 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
55.1 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
196
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.09.21)

5 Chemical Vendors

6 Information Sources

CONTENTS