1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid

C14H16N2O2 — CID 22831933

IUPAC1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)cc2C(C)C)cc1
InChIInChI=1S/C14H16N2O2/c1-9(2)13-8-12(14(17)18)15-16(13)11-6-4-10(3)5-7-11/h4-9H,1-3H3,(H,17,18)
InChIKeyDOQIRBSJLLHTSB-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.00
Rot. Bonds3

About 1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid

1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 22831933) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
PubChem CID22831933
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)cc2C(C)C)cc1
InChIInChI=1S/C14H16N2O2/c1-9(2)13-8-12(14(17)18)15-16(13)11-6-4-10(3)5-7-11/h4-9H,1-3H3,(H,17,18)
InChIKeyDOQIRBSJLLHTSB-UHFFFAOYSA-N
XLogP3.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid (CID 22831933) is 1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid is Cc1ccc(-n2nc(C(=O)O)cc2C(C)C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid?
The InChIKey is DOQIRBSJLLHTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-9(2)13-8-12(14(17)18)15-16(13)11-6-4-10(3)5-7-11/h4-9H,1-3H3,(H,17,18).
What are the key properties of 1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid?
1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 22831933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).