1-butyl-5-(2,4-dimethylphenyl)pyrazole-3-carboxylic acid

C16H20N2O2 — CID 82306392

IUPAC1-butyl-5-(2,4-dimethylphenyl)pyrazole-3-carboxylic acid
SMILESCCCCn1nc(C(=O)O)cc1-c1ccc(C)cc1C
InChIInChI=1S/C16H20N2O2/c1-4-5-8-18-15(10-14(17-18)16(19)20)13-7-6-11(2)9-12(13)3/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyUUKMDQRIVYEGDR-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.67
Rot. Bonds5

About 1-butyl-5-(2,4-dimethylphenyl)pyrazole-3-carboxylic acid

1-butyl-5-(2,4-dimethylphenyl)pyrazole-3-carboxylic acid (PubChem CID 82306392) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-butyl-5-(2,4-dimethylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-butyl-5-(2,4-dimethylphenyl)pyrazole-3-carboxylic acid
PubChem CID82306392
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-butyl-5-(2,4-dimethylphenyl)pyrazole-3-carboxylic acid
SMILESCCCCn1nc(C(=O)O)cc1-c1ccc(C)cc1C
InChIInChI=1S/C16H20N2O2/c1-4-5-8-18-15(10-14(17-18)16(19)20)13-7-6-11(2)9-12(13)3/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyUUKMDQRIVYEGDR-UHFFFAOYSA-N
XLogP3.67
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2,4-dimethylphenyl)-1-prop-2-enylpyrazole-3-carboxylic acid
CID 82299599
5-(2,4-dimethylphenyl)-1-(3-methylphenyl)pyrazole-3-carboxylic acid
CID 23934125
4-acetyl-2-butyl-6-(2,4-dimethylphenyl)pyridazin-3-one
CID 82447084
5-(2,5-dimethylphenyl)-1-prop-2-enylpyrazole-3-carboxylic acid
CID 82299597
1-[5-(2,4-dimethylphenyl)-1-methylpyrazol-3-yl]ethanone
CID 82128339
1-butyl-6-(2,4-dimethylphenyl)-3-(hydroxymethyl)pyridin-2-one
CID 82520240
5-(2,4-dimethylphenyl)-1-methylpyrrole-2-carboxylic acid
CID 43671773
1-nonyl-6-oxopyridazine-3-carboxylic acid
CID 114695797
2-butyl-5-methylpyrazole-3-carboxylic acid
CID 68714400
3-(2,4-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylic acid
CID 4263024
5-(5-chlorothiophen-2-yl)-1-propylpyrazole-3-carboxylic acid
CID 42879169
5-[1-(benzenesulfonyl)propyl]-1-butylpyrazole-3-carboxylic acid
CID 66958371

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(2,4-dimethylphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-butyl-5-(2,4-dimethylphenyl)pyrazole-3-carboxylic acid (CID 82306392) is 1-butyl-5-(2,4-dimethylphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-butyl-5-(2,4-dimethylphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-butyl-5-(2,4-dimethylphenyl)pyrazole-3-carboxylic acid is CCCCn1nc(C(=O)O)cc1-c1ccc(C)cc1C.
What is the InChIKey of 1-butyl-5-(2,4-dimethylphenyl)pyrazole-3-carboxylic acid?
The InChIKey is UUKMDQRIVYEGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-4-5-8-18-15(10-14(17-18)16(19)20)13-7-6-11(2)9-12(13)3/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,20).
What are the key properties of 1-butyl-5-(2,4-dimethylphenyl)pyrazole-3-carboxylic acid?
1-butyl-5-(2,4-dimethylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(2,4-dimethylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 82306392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).