5-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-1-methylpyrazole-3-carboxylic acid

C12H10N2O4 — CID 135547041

IUPAC5-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccccc(=O)c1O
InChIInChI=1S/C12H10N2O4/c1-14-9(6-8(13-14)12(17)18)7-4-2-3-5-10(15)11(7)16/h2-6H,1H3,(H,15,16)(H,17,18)
InChIKeySGIZFMVVYJCOFS-UHFFFAOYSA-N
MW246.22 g/mol
LogP0.85
Rot. Bonds2

About 5-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-1-methylpyrazole-3-carboxylic acid

5-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 135547041) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 5-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-1-methylpyrazole-3-carboxylic acid
PubChem CID135547041
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name5-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccccc(=O)c1O
InChIInChI=1S/C12H10N2O4/c1-14-9(6-8(13-14)12(17)18)7-4-2-3-5-10(15)11(7)16/h2-6H,1H3,(H,15,16)(H,17,18)
InChIKeySGIZFMVVYJCOFS-UHFFFAOYSA-N
XLogP0.85
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998005
5-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 62268890
1-methyl-5-[2-[methyl(methylsulfonyl)amino]phenyl]pyrazole-3-carboxylic acid
CID 117494123
5-(3-fluoro-2-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998100
5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117380089
5-(2-hydroxy-3,4-dimethoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136932005
5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136942334
5-(2-chloro-3-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117420559
1-methyl-5-[2-(2,2,2-trifluoroethyl)phenyl]pyrazole-3-carboxylic acid
CID 117457489
5-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 136995053
5-(5-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 136968295
5-(4-hydroxy-1-methylindol-3-yl)-1-methylpyrazole-3-carboxylic acid
CID 115108344

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-1-methylpyrazole-3-carboxylic acid (CID 135547041) is 5-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1ccccc(=O)c1O.
What is the InChIKey of 5-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is SGIZFMVVYJCOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-14-9(6-8(13-14)12(17)18)7-4-2-3-5-10(15)11(7)16/h2-6H,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-1-methylpyrazole-3-carboxylic acid?
5-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 246.22 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 135547041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).