3-(4-butylphenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

C15H18N2O2 — CID 82120968

IUPAC3-(4-butylphenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCCCCc1ccc(-c2n[nH]c(C)c2C(=O)O)cc1
InChIInChI=1S/C15H18N2O2/c1-3-4-5-11-6-8-12(9-7-11)14-13(15(18)19)10(2)16-17-14/h6-9H,3-5H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXQTUZIFJNXDXSH-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.43
Rot. Bonds5

About 3-(4-butylphenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

3-(4-butylphenyl)-5-methyl-1H-pyrazole-4-carboxylic acid (PubChem CID 82120968) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(4-butylphenyl)-5-methyl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-butylphenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
PubChem CID82120968
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-(4-butylphenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCCCCc1ccc(-c2n[nH]c(C)c2C(=O)O)cc1
InChIInChI=1S/C15H18N2O2/c1-3-4-5-11-6-8-12(9-7-11)14-13(15(18)19)10(2)16-17-14/h6-9H,3-5H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXQTUZIFJNXDXSH-UHFFFAOYSA-N
XLogP3.43
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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4-(4-butylphenyl)-1,3-oxazole-5-carboxylic acid
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5-(4-butylphenyl)pyrazine-2-carboxylic acid
CID 15919161
CID 69445910
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4-[4-(4-butylphenyl)-1,2-oxazol-3-yl]benzoic acid
CID 67379228
5-amino-3-(4-methylphenyl)-6-oxo-1H-pyridazine-4-carboxylic acid
CID 68895150
2-(4-butylphenyl)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 47289707
4-amino-N-(4-butylphenyl)-5-methyl-1H-pyrazole-3-carboxamide
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4-(4-dodecylphenyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)-5-methyl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-(4-butylphenyl)-5-methyl-1H-pyrazole-4-carboxylic acid (CID 82120968) is 3-(4-butylphenyl)-5-methyl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-butylphenyl)-5-methyl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(4-butylphenyl)-5-methyl-1H-pyrazole-4-carboxylic acid is CCCCc1ccc(-c2n[nH]c(C)c2C(=O)O)cc1.
What is the InChIKey of 3-(4-butylphenyl)-5-methyl-1H-pyrazole-4-carboxylic acid?
The InChIKey is XQTUZIFJNXDXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-3-4-5-11-6-8-12(9-7-11)14-13(15(18)19)10(2)16-17-14/h6-9H,3-5H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-(4-butylphenyl)-5-methyl-1H-pyrazole-4-carboxylic acid?
3-(4-butylphenyl)-5-methyl-1H-pyrazole-4-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-5-methyl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 82120968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).