3-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzoic acid

C15H14N2O3 — CID 82590947

IUPAC3-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzoic acid
SMILESCc1nn(-c2cccc(C(=O)O)c2)c2c1C(=O)CCC2
InChIInChI=1S/C15H14N2O3/c1-9-14-12(6-3-7-13(14)18)17(16-9)11-5-2-4-10(8-11)15(19)20/h2,4-5,8H,3,6-7H2,1H3,(H,19,20)
InChIKeyKQAKSPYBQIVCLG-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.40
Rot. Bonds2

About 3-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzoic acid

3-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzoic acid (PubChem CID 82590947) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzoic acid
PubChem CID82590947
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name3-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzoic acid
SMILESCc1nn(-c2cccc(C(=O)O)c2)c2c1C(=O)CCC2
InChIInChI=1S/C15H14N2O3/c1-9-14-12(6-3-7-13(14)18)17(16-9)11-5-2-4-10(8-11)15(19)20/h2,4-5,8H,3,6-7H2,1H3,(H,19,20)
InChIKeyKQAKSPYBQIVCLG-UHFFFAOYSA-N
XLogP2.40
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[4-(morpholine-4-carbonyl)phenyl]-6,7-dihydro-5H-indazol-4-one
CID 46364370
N-cycloheptyl-4-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzamide
CID 46364382
methyl benzenesulfinate;3-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one;3-methyl-1-phenylindazol-4-ol
CID 160771811
3-(4,5,6,7-tetrahydrobenzotriazol-1-yl)benzoic acid
CID 82222664
1-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 46364376
3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid
CID 63942671
methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate
CID 56589821
1-(3-fluorophenyl)-3-propan-2-yl-6,7-dihydro-5H-indazol-4-one
CID 82591029
3-(3-cyano-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoic acid
CID 82588694
1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 16773246
methyl 3-(3,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)benzoate
CID 82585693
1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 63333802

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzoic acid?
The IUPAC name of 3-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzoic acid (CID 82590947) is 3-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzoic acid?
The canonical SMILES for 3-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzoic acid is Cc1nn(-c2cccc(C(=O)O)c2)c2c1C(=O)CCC2.
What is the InChIKey of 3-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzoic acid?
The InChIKey is KQAKSPYBQIVCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-9-14-12(6-3-7-13(14)18)17(16-9)11-5-2-4-10(8-11)15(19)20/h2,4-5,8H,3,6-7H2,1H3,(H,19,20).
What are the key properties of 3-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzoic acid?
3-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzoic acid has a molecular weight of 270.29 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzoic acid is sourced from PubChem (CID 82590947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).