1-(4-butylphenyl)-5-chloro-3-methylpyrazole-4-carboxylic acid

C15H17ClN2O2 — CID 82362409

IUPAC1-(4-butylphenyl)-5-chloro-3-methylpyrazole-4-carboxylic acid
SMILESCCCCc1ccc(-n2nc(C)c(C(=O)O)c2Cl)cc1
InChIInChI=1S/C15H17ClN2O2/c1-3-4-5-11-6-8-12(9-7-11)18-14(16)13(15(19)20)10(2)17-18/h6-9H,3-5H2,1-2H3,(H,19,20)
InChIKeySROOZGUGOHZPKC-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.87
Rot. Bonds5

About 1-(4-butylphenyl)-5-chloro-3-methylpyrazole-4-carboxylic acid

1-(4-butylphenyl)-5-chloro-3-methylpyrazole-4-carboxylic acid (PubChem CID 82362409) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 1-(4-butylphenyl)-5-chloro-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-butylphenyl)-5-chloro-3-methylpyrazole-4-carboxylic acid
PubChem CID82362409
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name1-(4-butylphenyl)-5-chloro-3-methylpyrazole-4-carboxylic acid
SMILESCCCCc1ccc(-n2nc(C)c(C(=O)O)c2Cl)cc1
InChIInChI=1S/C15H17ClN2O2/c1-3-4-5-11-6-8-12(9-7-11)18-14(16)13(15(19)20)10(2)17-18/h6-9H,3-5H2,1-2H3,(H,19,20)
InChIKeySROOZGUGOHZPKC-UHFFFAOYSA-N
XLogP3.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-1-(4-methylphenyl)-3-propylpyrazole-4-carboxylic acid
CID 43328310
1-(4-butylphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652668
5-chloro-3-methyl-1-phenyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]pyrazole-4-carboxamide
CID 41413162
5-tert-butyl-1-(4-butylphenyl)triazole-4-carboxylic acid
CID 82201083
5-[butyl(methyl)amino]-3-methyl-1-phenylpyrazole-4-carboxylic acid
CID 28952087
5-chloro-1-(3,5-dimethylphenyl)-3-propylpyrazole-4-carboxylic acid
CID 43542601
1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82201161
3-butyl-2-(4-chlorophenyl)-5-oxopyridazine-4-carboxylic acid
CID 14097999
1-(4-carbamoylphenyl)-5-chloro-3-ethylpyrazole-4-carboxylic acid
CID 82362441
5-chloro-1-(3-chloro-4-methylphenyl)-3-ethylpyrazole-4-carboxylic acid
CID 43328292
5-chloro-3-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid
CID 55158417
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 32797220

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-5-chloro-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-butylphenyl)-5-chloro-3-methylpyrazole-4-carboxylic acid (CID 82362409) is 1-(4-butylphenyl)-5-chloro-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-butylphenyl)-5-chloro-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-butylphenyl)-5-chloro-3-methylpyrazole-4-carboxylic acid is CCCCc1ccc(-n2nc(C)c(C(=O)O)c2Cl)cc1.
What is the InChIKey of 1-(4-butylphenyl)-5-chloro-3-methylpyrazole-4-carboxylic acid?
The InChIKey is SROOZGUGOHZPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-3-4-5-11-6-8-12(9-7-11)18-14(16)13(15(19)20)10(2)17-18/h6-9H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 1-(4-butylphenyl)-5-chloro-3-methylpyrazole-4-carboxylic acid?
1-(4-butylphenyl)-5-chloro-3-methylpyrazole-4-carboxylic acid has a molecular weight of 292.77 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-5-chloro-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 82362409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).