1-(4-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid

C15H16N2O3 — CID 82361466

IUPAC1-(4-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid
SMILESCc1ccc(-n2ncc(C(=O)O)c2C2CCCO2)cc1
InChIInChI=1S/C15H16N2O3/c1-10-4-6-11(7-5-10)17-14(13-3-2-8-20-13)12(9-16-17)15(18)19/h4-7,9,13H,2-3,8H2,1H3,(H,18,19)
InChIKeyKNHYOUBCGPLTLK-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.73
Rot. Bonds3

About 1-(4-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid

1-(4-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid (PubChem CID 82361466) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid
PubChem CID82361466
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name1-(4-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid
SMILESCc1ccc(-n2ncc(C(=O)O)c2C2CCCO2)cc1
InChIInChI=1S/C15H16N2O3/c1-10-4-6-11(7-5-10)17-14(13-3-2-8-20-13)12(9-16-17)15(18)19/h4-7,9,13H,2-3,8H2,1H3,(H,18,19)
InChIKeyKNHYOUBCGPLTLK-UHFFFAOYSA-N
XLogP2.73
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-dimethylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid
CID 82361456
1-(2-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid
CID 82361459
1-(3-fluorophenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid
CID 82361451
5-cyclopropyl-1-[3-[3-(oxolan-2-yl)phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754536
5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid
CID 63173747
5-cyclohexyl-1-(3-methylphenyl)pyrazole-4-carboxylic acid
CID 82361438
1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid
CID 82201222
ethyl 5-cyclopropyl-1-(4-methylphenyl)pyrazole-4-carboxylate
CID 63235023
5-(oxolan-2-ylmethylamino)-1-phenylpyrazole-4-carboxylic acid
CID 141299942
4-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119239693
1-[4-[[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
CID 125149906
5-cyclopropyl-1-(3,4-dichlorophenyl)pyrazole-4-carboxylic acid
CID 28606372

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid (CID 82361466) is 1-(4-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid is Cc1ccc(-n2ncc(C(=O)O)c2C2CCCO2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid?
The InChIKey is KNHYOUBCGPLTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10-4-6-11(7-5-10)17-14(13-3-2-8-20-13)12(9-16-17)15(18)19/h4-7,9,13H,2-3,8H2,1H3,(H,18,19).
What are the key properties of 1-(4-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid?
1-(4-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 82361466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).