4-(4-cyano-3-cyclopenta-1,4-dien-1-ylpyrazol-1-yl)benzoic acid

C16H11N3O2 — CID 58003660

IUPAC4-(4-cyano-3-cyclopenta-1,4-dien-1-ylpyrazol-1-yl)benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)nc1C1=CCC=C1
InChIInChI=1S/C16H11N3O2/c17-9-13-10-19(18-15(13)11-3-1-2-4-11)14-7-5-12(6-8-14)16(20)21/h1,3-8,10H,2H2,(H,20,21)
InChIKeyZKZDKTVTUASFRG-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.79
Rot. Bonds3

About 4-(4-cyano-3-cyclopenta-1,4-dien-1-ylpyrazol-1-yl)benzoic acid

4-(4-cyano-3-cyclopenta-1,4-dien-1-ylpyrazol-1-yl)benzoic acid (PubChem CID 58003660) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-(4-cyano-3-cyclopenta-1,4-dien-1-ylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-cyano-3-cyclopenta-1,4-dien-1-ylpyrazol-1-yl)benzoic acid
PubChem CID58003660
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name4-(4-cyano-3-cyclopenta-1,4-dien-1-ylpyrazol-1-yl)benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)nc1C1=CCC=C1
InChIInChI=1S/C16H11N3O2/c17-9-13-10-19(18-15(13)11-3-1-2-4-11)14-7-5-12(6-8-14)16(20)21/h1,3-8,10H,2H2,(H,20,21)
InChIKeyZKZDKTVTUASFRG-UHFFFAOYSA-N
XLogP2.79
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-cyano-3-(2-methylcyclopenta-1,3-dien-1-yl)pyrazol-1-yl]benzoic acid
CID 58003636
4-[4-cyano-3-(4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 58003616
methyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate
CID 58003674
1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid
CID 59477916
4-[4-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-hydroxybenzoic acid
CID 59477818
3-(4-bromophenyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile
CID 42624862
4-(4-cyano-2,3-dimethylpyrrol-1-yl)benzoic acid
CID 59477723
4-(4-cyano-3-cyclohexylpyrazol-1-yl)-2-hydroxybenzoic acid
CID 59477645
4-(3-cyanoindazol-1-yl)benzoic acid
CID 16678790
4-(4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl)benzoic acid
CID 117275932
3-(4-bromophenyl)-1-(4-chlorophenyl)pyrazole-4-carbonitrile
CID 42624866
4-(5-amino-4-cyanopyrazol-1-yl)benzoic acid
CID 2451195

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-3-cyclopenta-1,4-dien-1-ylpyrazol-1-yl)benzoic acid?
The IUPAC name of 4-(4-cyano-3-cyclopenta-1,4-dien-1-ylpyrazol-1-yl)benzoic acid (CID 58003660) is 4-(4-cyano-3-cyclopenta-1,4-dien-1-ylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(4-cyano-3-cyclopenta-1,4-dien-1-ylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 4-(4-cyano-3-cyclopenta-1,4-dien-1-ylpyrazol-1-yl)benzoic acid is N#Cc1cn(-c2ccc(C(=O)O)cc2)nc1C1=CCC=C1.
What is the InChIKey of 4-(4-cyano-3-cyclopenta-1,4-dien-1-ylpyrazol-1-yl)benzoic acid?
The InChIKey is ZKZDKTVTUASFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c17-9-13-10-19(18-15(13)11-3-1-2-4-11)14-7-5-12(6-8-14)16(20)21/h1,3-8,10H,2H2,(H,20,21).
What are the key properties of 4-(4-cyano-3-cyclopenta-1,4-dien-1-ylpyrazol-1-yl)benzoic acid?
4-(4-cyano-3-cyclopenta-1,4-dien-1-ylpyrazol-1-yl)benzoic acid has a molecular weight of 277.28 g/mol, XLogP of 2.79, 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-cyclopenta-1,4-dien-1-ylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 58003660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).