4-(3-oxo-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)benzoic acid

C13H12N2O3 — CID 21105459

IUPAC4-(3-oxo-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2N=C3CCCC3C2=O)cc1
InChIInChI=1S/C13H12N2O3/c16-12-10-2-1-3-11(10)14-15(12)9-6-4-8(5-7-9)13(17)18/h4-7,10H,1-3H2,(H,17,18)
InChIKeyQGMDQRVWUZNUPM-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.89
Rot. Bonds2

About 4-(3-oxo-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)benzoic acid

4-(3-oxo-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)benzoic acid (PubChem CID 21105459) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-(3-oxo-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-oxo-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)benzoic acid
PubChem CID21105459
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name4-(3-oxo-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2N=C3CCCC3C2=O)cc1
InChIInChI=1S/C13H12N2O3/c16-12-10-2-1-3-11(10)14-15(12)9-6-4-8(5-7-9)13(17)18/h4-7,10H,1-3H2,(H,17,18)
InChIKeyQGMDQRVWUZNUPM-UHFFFAOYSA-N
XLogP1.89
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one
CID 3745935
2-(3,4-dichlorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
CID 60646352
2-methyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 20801972
1-(4-carboxyphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 25219455
(3aR)-2-(2,4-dimethylphenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
CID 98074658
(3aR)-2-(2,4-difluorophenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
CID 98078163
1-[4-[(3aS)-5-benzoyl-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-3-(3,4-dichlorophenyl)urea
CID 98414723
2-(4-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-one
CID 83863836
4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid
CID 2859933
4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
CID 102689237
4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 6354010
4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 21174223

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)benzoic acid?
The IUPAC name of 4-(3-oxo-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)benzoic acid (CID 21105459) is 4-(3-oxo-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)benzoic acid.
What is the SMILES notation for 4-(3-oxo-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)benzoic acid?
The canonical SMILES for 4-(3-oxo-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)benzoic acid is O=C(O)c1ccc(N2N=C3CCCC3C2=O)cc1.
What is the InChIKey of 4-(3-oxo-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)benzoic acid?
The InChIKey is QGMDQRVWUZNUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c16-12-10-2-1-3-11(10)14-15(12)9-6-4-8(5-7-9)13(17)18/h4-7,10H,1-3H2,(H,17,18).
What are the key properties of 4-(3-oxo-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)benzoic acid?
4-(3-oxo-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)benzoic acid has a molecular weight of 244.25 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)benzoic acid is sourced from PubChem (CID 21105459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).