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

C15H16N2O3 — CID 82361459

IUPAC1-(2-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid
SMILESCc1ccccc1-n1ncc(C(=O)O)c1C1CCCO1
InChIInChI=1S/C15H16N2O3/c1-10-5-2-3-6-12(10)17-14(13-7-4-8-20-13)11(9-16-17)15(18)19/h2-3,5-6,9,13H,4,7-8H2,1H3,(H,18,19)
InChIKeyXSAMUNDRXBXJRU-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.73
Rot. Bonds3

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

1-(2-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid (PubChem CID 82361459) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-(2-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid
PubChem CID82361459
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name1-(2-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid
SMILESCc1ccccc1-n1ncc(C(=O)O)c1C1CCCO1
InChIInChI=1S/C15H16N2O3/c1-10-5-2-3-6-12(10)17-14(13-7-4-8-20-13)11(9-16-17)15(18)19/h2-3,5-6,9,13H,4,7-8H2,1H3,(H,18,19)
InChIKeyXSAMUNDRXBXJRU-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-(4-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid
CID 82361466
5-cyclohexyl-1-(2-methylphenyl)pyrazole-4-carboxylic acid
CID 82361439
1-(3-fluorophenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid
CID 82361451
5-methyl-1-(2-methylphenyl)-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 42818052
[5-cyclopropyl-1-(2-methylphenyl)pyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 36993627
5-cyclopropyl-1-(2-hydroxyphenyl)pyrazole-4-carboxylic acid
CID 82361375
[5-cyclopropyl-1-(2-methylphenyl)pyrazol-4-yl]-piperidin-1-ylmethanone
CID 36978780
5-cyclopropyl-1-[3-[3-(oxolan-2-yl)phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754536
1-(2,3-dimethylphenyl)-5-(oxolan-2-yl)pyrazole-3-carboxylic acid
CID 82361985
[4-(2-methylphenyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 27233042
5-(oxolan-2-ylmethylamino)-1-phenylpyrazole-4-carboxylic acid
CID 141299942

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(2-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid (CID 82361459) is 1-(2-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid is Cc1ccccc1-n1ncc(C(=O)O)c1C1CCCO1.
What is the InChIKey of 1-(2-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid?
The InChIKey is XSAMUNDRXBXJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10-5-2-3-6-12(10)17-14(13-7-4-8-20-13)11(9-16-17)15(18)19/h2-3,5-6,9,13H,4,7-8H2,1H3,(H,18,19).
What are the key properties of 1-(2-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid?
1-(2-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-(2-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 82361459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).