5-butyl-1-(2,6-dimethylphenyl)pyrazole-4-carboxylic acid

C16H20N2O2 — CID 82361240

IUPAC5-butyl-1-(2,6-dimethylphenyl)pyrazole-4-carboxylic acid
SMILESCCCCc1c(C(=O)O)cnn1-c1c(C)cccc1C
InChIInChI=1S/C16H20N2O2/c1-4-5-9-14-13(16(19)20)10-17-18(14)15-11(2)7-6-8-12(15)3/h6-8,10H,4-5,9H2,1-3H3,(H,19,20)
InChIKeyUQGOIVUZHIOUAT-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.53
Rot. Bonds5

About 5-butyl-1-(2,6-dimethylphenyl)pyrazole-4-carboxylic acid

5-butyl-1-(2,6-dimethylphenyl)pyrazole-4-carboxylic acid (PubChem CID 82361240) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 5-butyl-1-(2,6-dimethylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-butyl-1-(2,6-dimethylphenyl)pyrazole-4-carboxylic acid
PubChem CID82361240
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name5-butyl-1-(2,6-dimethylphenyl)pyrazole-4-carboxylic acid
SMILESCCCCc1c(C(=O)O)cnn1-c1c(C)cccc1C
InChIInChI=1S/C16H20N2O2/c1-4-5-9-14-13(16(19)20)10-17-18(14)15-11(2)7-6-8-12(15)3/h6-8,10H,4-5,9H2,1-3H3,(H,19,20)
InChIKeyUQGOIVUZHIOUAT-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 82361185
1-(2-hydroxyphenyl)-5-propylpyrazole-4-carboxylic acid
CID 82361204
methyl 5-butyl-1-phenylpyrazole-4-carboxylate
CID 129024487
5-tert-butyl-1-(2-ethyl-6-methylphenyl)pyrazole-4-carboxylic acid
CID 82361319
5-propyl-1-pyridin-2-ylpyrazole-4-carboxylic acid
CID 28606394
1-(2-hydroxy-4-methylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 82361192
1-(2,6-dimethylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid
CID 82361456
1-(5-chloro-2-hydroxyphenyl)-5-propylpyrazole-4-carboxylic acid
CID 82361205
(E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
CID 82528493
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
5-[(2-amino-3-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630108
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(2,6-dimethylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-butyl-1-(2,6-dimethylphenyl)pyrazole-4-carboxylic acid (CID 82361240) is 5-butyl-1-(2,6-dimethylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-butyl-1-(2,6-dimethylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-butyl-1-(2,6-dimethylphenyl)pyrazole-4-carboxylic acid is CCCCc1c(C(=O)O)cnn1-c1c(C)cccc1C.
What is the InChIKey of 5-butyl-1-(2,6-dimethylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is UQGOIVUZHIOUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-4-5-9-14-13(16(19)20)10-17-18(14)15-11(2)7-6-8-12(15)3/h6-8,10H,4-5,9H2,1-3H3,(H,19,20).
What are the key properties of 5-butyl-1-(2,6-dimethylphenyl)pyrazole-4-carboxylic acid?
5-butyl-1-(2,6-dimethylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(2,6-dimethylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 82361240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).