3-(3,4-dimethylphenyl)-1-pentan-3-ylpyrazole-4-carboxylic acid

C17H22N2O2 — CID 61270937

IUPAC3-(3,4-dimethylphenyl)-1-pentan-3-ylpyrazole-4-carboxylic acid
SMILESCCC(CC)n1cc(C(=O)O)c(-c2ccc(C)c(C)c2)n1
InChIInChI=1S/C17H22N2O2/c1-5-14(6-2)19-10-15(17(20)21)16(18-19)13-8-7-11(3)12(4)9-13/h7-10,14H,5-6H2,1-4H3,(H,20,21)
InChIKeyXVWOFMBAKKPJLQ-UHFFFAOYSA-N
MW286.38 g/mol
LogP4.23
Rot. Bonds5

About 3-(3,4-dimethylphenyl)-1-pentan-3-ylpyrazole-4-carboxylic acid

3-(3,4-dimethylphenyl)-1-pentan-3-ylpyrazole-4-carboxylic acid (PubChem CID 61270937) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-pentan-3-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-pentan-3-ylpyrazole-4-carboxylic acid
PubChem CID61270937
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-(3,4-dimethylphenyl)-1-pentan-3-ylpyrazole-4-carboxylic acid
SMILESCCC(CC)n1cc(C(=O)O)c(-c2ccc(C)c(C)c2)n1
InChIInChI=1S/C17H22N2O2/c1-5-14(6-2)19-10-15(17(20)21)16(18-19)13-8-7-11(3)12(4)9-13/h7-10,14H,5-6H2,1-4H3,(H,20,21)
InChIKeyXVWOFMBAKKPJLQ-UHFFFAOYSA-N
XLogP4.23
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-pentan-3-ylpyrazole-4-carboxylic acid?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-pentan-3-ylpyrazole-4-carboxylic acid (CID 61270937) is 3-(3,4-dimethylphenyl)-1-pentan-3-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-pentan-3-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-pentan-3-ylpyrazole-4-carboxylic acid is CCC(CC)n1cc(C(=O)O)c(-c2ccc(C)c(C)c2)n1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-pentan-3-ylpyrazole-4-carboxylic acid?
The InChIKey is XVWOFMBAKKPJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-5-14(6-2)19-10-15(17(20)21)16(18-19)13-8-7-11(3)12(4)9-13/h7-10,14H,5-6H2,1-4H3,(H,20,21).
What are the key properties of 3-(3,4-dimethylphenyl)-1-pentan-3-ylpyrazole-4-carboxylic acid?
3-(3,4-dimethylphenyl)-1-pentan-3-ylpyrazole-4-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-pentan-3-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 61270937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).