5-(4-methylphenyl)-1-(oxan-2-yl)pyrazole-3-carboxylic acid

C16H18N2O3 — CID 59408776

IUPAC5-(4-methylphenyl)-1-(oxan-2-yl)pyrazole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)nn2C2CCCCO2)cc1
InChIInChI=1S/C16H18N2O3/c1-11-5-7-12(8-6-11)14-10-13(16(19)20)17-18(14)15-4-2-3-9-21-15/h5-8,10,15H,2-4,9H2,1H3,(H,19,20)
InChIKeyKZCIRVXCBQXAKX-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.26
Rot. Bonds3

About 5-(4-methylphenyl)-1-(oxan-2-yl)pyrazole-3-carboxylic acid

5-(4-methylphenyl)-1-(oxan-2-yl)pyrazole-3-carboxylic acid (PubChem CID 59408776) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 5-(4-methylphenyl)-1-(oxan-2-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-methylphenyl)-1-(oxan-2-yl)pyrazole-3-carboxylic acid
PubChem CID59408776
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name5-(4-methylphenyl)-1-(oxan-2-yl)pyrazole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)nn2C2CCCCO2)cc1
InChIInChI=1S/C16H18N2O3/c1-11-5-7-12(8-6-11)14-10-13(16(19)20)17-18(14)15-4-2-3-9-21-15/h5-8,10,15H,2-4,9H2,1H3,(H,19,20)
InChIKeyKZCIRVXCBQXAKX-UHFFFAOYSA-N
XLogP3.26
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-1-(oxan-2-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-(4-methylphenyl)-1-(oxan-2-yl)pyrazole-3-carboxylic acid (CID 59408776) is 5-(4-methylphenyl)-1-(oxan-2-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-methylphenyl)-1-(oxan-2-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(4-methylphenyl)-1-(oxan-2-yl)pyrazole-3-carboxylic acid is Cc1ccc(-c2cc(C(=O)O)nn2C2CCCCO2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-1-(oxan-2-yl)pyrazole-3-carboxylic acid?
The InChIKey is KZCIRVXCBQXAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-5-7-12(8-6-11)14-10-13(16(19)20)17-18(14)15-4-2-3-9-21-15/h5-8,10,15H,2-4,9H2,1H3,(H,19,20).
What are the key properties of 5-(4-methylphenyl)-1-(oxan-2-yl)pyrazole-3-carboxylic acid?
5-(4-methylphenyl)-1-(oxan-2-yl)pyrazole-3-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-1-(oxan-2-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 59408776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).