4113701
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-1
7
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8
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11
26
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5
255
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6.5267
2.9945
4.1136
3.2476
6.3457
6.6547
4.1136
5.3457
5.0366
5.8457
4.7579
5.8457
6.9334
5.1646
3.7634
4.9796
6.7117
4.5768
3.1756
7.928
3.5823
4.9796
6.7117
5.8457
2
5.6271
4.447
7.2443
5.7812
3.5112
4.4427
7.2486
4.829
2.559
7.8632
8.5446
7.9928
7.2486
5.8457
1.9352
1.3834
2.0648
2.8739
4.3874
-4.3874
-2.8874
1.1514
0.2003
-3.3874
1.1514
0.2003
-0.3875
1.9604
-1.3874
1.9604
2.8739
1.8559
-1.8874
-1.8874
3.683
2.6649
1.8559
3.5784
-2.8874
-2.8874
-3.3874
4.2829
1.7038
0.0087
0.0087
2.9388
1.2895
-1.5774
-1.5774
4.2494
2.6001
1.2393
1.7911
2.4725
-3.1974
-4.0075
4.8995
4.2181
3.6663
3
8
8
8
8
8
8
8
8
8
8
8
8
8
11
11
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23
11
14
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24
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
537
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B3800000000000000000000000000000100000000306000000000000000014000001E001C0000000C2CC1980632C6827244008902255253008208002022003AA8000E6C8A0C262284B19B84302864C61188E80790D0830E20000040000000004000008000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,3-dihydropyrazol-2-yl]ethanone
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,3-dihydropyrazol-2-yl]ethanone
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,3-dihydropyrazol-2-yl]ethanone
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,3-dihydropyrazol-2-yl]ethanone
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3-pyrazolin-1-yl]ethanone
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C18H17N3O4/c1-12(22)20-18(13-6-8-16(25-2)9-7-13)11-17(19-20)14-4-3-5-15(10-14)21(23)24/h3-11,18-19H,1-2H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
JZBOPKMSSUWCIR-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
339.121906
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C18H17N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
339.34528
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=O)N1C(C=C(N1)C2=CC(=CC=C2)[N+](=O)[O-])C3=CC=C(C=C3)OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=O)N1C(C=C(N1)C2=CC(=CC=C2)[N+](=O)[O-])C3=CC=C(C=C3)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
87.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
339.121906
25
1
0
1
0
0
0
0
1
1