3-(3-hydroxy-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid

C13H14N2O3 — CID 117367674

IUPAC3-(3-hydroxy-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCC(C)c1cc(O)cc(-c2cc(C(=O)O)[nH]n2)c1
InChIInChI=1S/C13H14N2O3/c1-7(2)8-3-9(5-10(16)4-8)11-6-12(13(17)18)15-14-11/h3-7,16H,1-2H3,(H,14,15)(H,17,18)
InChIKeyCITYNIJRSYERFN-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.60
Rot. Bonds3

About 3-(3-hydroxy-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid

3-(3-hydroxy-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117367674) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-(3-hydroxy-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-hydroxy-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117367674
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-(3-hydroxy-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCC(C)c1cc(O)cc(-c2cc(C(=O)O)[nH]n2)c1
InChIInChI=1S/C13H14N2O3/c1-7(2)8-3-9(5-10(16)4-8)11-6-12(13(17)18)15-14-11/h3-7,16H,1-2H3,(H,14,15)(H,17,18)
InChIKeyCITYNIJRSYERFN-UHFFFAOYSA-N
XLogP2.60
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-hydroxy-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 137011554
3-(3-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117336053
3-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1H-pyrazole-5-carboxylic acid
CID 136992010
3-(3-phenyl-4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117491617
3-(3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117310670
3-[4-(2-hydroxypropyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117367670
3-(3,5-difluoro-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117486912
3-[4-(1,2-dihydroxyethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117373000
3-(3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117336054
3-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117474676
3-(4-hydroxy-3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 135658624
3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 137013113

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-hydroxy-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid (CID 117367674) is 3-(3-hydroxy-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-hydroxy-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-hydroxy-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid is CC(C)c1cc(O)cc(-c2cc(C(=O)O)[nH]n2)c1.
What is the InChIKey of 3-(3-hydroxy-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is CITYNIJRSYERFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-7(2)8-3-9(5-10(16)4-8)11-6-12(13(17)18)15-14-11/h3-7,16H,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 3-(3-hydroxy-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(3-hydroxy-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117367674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).