4-[4-cyano-3-(2-methylcyclopenta-1,3-dien-1-yl)pyrazol-1-yl]benzoic acid

C17H13N3O2 — CID 58003636

IUPAC4-[4-cyano-3-(2-methylcyclopenta-1,3-dien-1-yl)pyrazol-1-yl]benzoic acid
SMILESCC1=C(c2nn(-c3ccc(C(=O)O)cc3)cc2C#N)CC=C1
InChIInChI=1S/C17H13N3O2/c1-11-3-2-4-15(11)16-13(9-18)10-20(19-16)14-7-5-12(6-8-14)17(21)22/h2-3,5-8,10H,4H2,1H3,(H,21,22)
InChIKeyTVLAXWLNZZPUHW-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.18
Rot. Bonds3

About 4-[4-cyano-3-(2-methylcyclopenta-1,3-dien-1-yl)pyrazol-1-yl]benzoic acid

4-[4-cyano-3-(2-methylcyclopenta-1,3-dien-1-yl)pyrazol-1-yl]benzoic acid (PubChem CID 58003636) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-[4-cyano-3-(2-methylcyclopenta-1,3-dien-1-yl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-cyano-3-(2-methylcyclopenta-1,3-dien-1-yl)pyrazol-1-yl]benzoic acid
PubChem CID58003636
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name4-[4-cyano-3-(2-methylcyclopenta-1,3-dien-1-yl)pyrazol-1-yl]benzoic acid
SMILESCC1=C(c2nn(-c3ccc(C(=O)O)cc3)cc2C#N)CC=C1
InChIInChI=1S/C17H13N3O2/c1-11-3-2-4-15(11)16-13(9-18)10-20(19-16)14-7-5-12(6-8-14)17(21)22/h2-3,5-8,10H,4H2,1H3,(H,21,22)
InChIKeyTVLAXWLNZZPUHW-UHFFFAOYSA-N
XLogP3.18
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-cyano-3-(4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 58003616
4-(4-cyano-3-cyclopenta-1,4-dien-1-ylpyrazol-1-yl)benzoic acid
CID 58003660
methyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate
CID 58003674
4-(4-cyano-2,3-dimethylpyrrol-1-yl)benzoic acid
CID 59477723
3-(4-bromophenyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile
CID 42624862
4-[1-(4-carboxyphenyl)-4-[(4-methylanilino)methyl]pyrazol-3-yl]benzoic acid
CID 155808677
1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid
CID 59477916
1-(4-carboxyphenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylic acid
CID 22112759
1-(4-bromophenyl)-3-methylpyrazole-4-carbonitrile
CID 72545295
4-[4-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-hydroxybenzoic acid
CID 59477818
4-[4-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
CID 155813475
N-[4-(4-cyano-3-methylpyrazol-1-yl)phenyl]formamide
CID 12522114

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-3-(2-methylcyclopenta-1,3-dien-1-yl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-cyano-3-(2-methylcyclopenta-1,3-dien-1-yl)pyrazol-1-yl]benzoic acid (CID 58003636) is 4-[4-cyano-3-(2-methylcyclopenta-1,3-dien-1-yl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-cyano-3-(2-methylcyclopenta-1,3-dien-1-yl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-cyano-3-(2-methylcyclopenta-1,3-dien-1-yl)pyrazol-1-yl]benzoic acid is CC1=C(c2nn(-c3ccc(C(=O)O)cc3)cc2C#N)CC=C1.
What is the InChIKey of 4-[4-cyano-3-(2-methylcyclopenta-1,3-dien-1-yl)pyrazol-1-yl]benzoic acid?
The InChIKey is TVLAXWLNZZPUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-11-3-2-4-15(11)16-13(9-18)10-20(19-16)14-7-5-12(6-8-14)17(21)22/h2-3,5-8,10H,4H2,1H3,(H,21,22).
What are the key properties of 4-[4-cyano-3-(2-methylcyclopenta-1,3-dien-1-yl)pyrazol-1-yl]benzoic acid?
4-[4-cyano-3-(2-methylcyclopenta-1,3-dien-1-yl)pyrazol-1-yl]benzoic acid has a molecular weight of 291.31 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-3-(2-methylcyclopenta-1,3-dien-1-yl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 58003636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).