1-tert-butyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid

C17H22N2O2 — CID 39095972

IUPAC1-tert-butyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid
SMILESCC(C)c1ccc(-c2nn(C(C)(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C17H22N2O2/c1-11(2)12-6-8-13(9-7-12)15-14(16(20)21)10-19(18-15)17(3,4)5/h6-11H,1-5H3,(H,20,21)
InChIKeyUFZJZUNKYZTNQV-UHFFFAOYSA-N
MW286.38 g/mol
LogP4.13
Rot. Bonds3

About 1-tert-butyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid

1-tert-butyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid (PubChem CID 39095972) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-tert-butyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid
PubChem CID39095972
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-tert-butyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid
SMILESCC(C)c1ccc(-c2nn(C(C)(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C17H22N2O2/c1-11(2)12-6-8-13(9-7-12)15-14(16(20)21)10-19(18-15)17(3,4)5/h6-11H,1-5H3,(H,20,21)
InChIKeyUFZJZUNKYZTNQV-UHFFFAOYSA-N
XLogP4.13
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-3-phenylpyrazole-4-carboxylic acid
CID 39095963
1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 3710502
1-tert-butyl-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxylic acid
CID 43324410
1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 39095997
1-tert-butyl-3-(2,6-difluorophenyl)pyrazole-4-carboxylic acid
CID 43324405
1-(1-tert-butyl-3-phenylpyrazol-4-yl)-2,2,2-trifluoroethanone
CID 10040200
1-tert-butyl-3-(2,5-difluorophenyl)pyrazole-4-carboxylic acid
CID 43141357
1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate
CID 7063562
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
2-(1-tert-butyl-3-phenylpyrazol-4-yl)acetic acid
CID 39096056
1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carboxylic acid
CID 61265090

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-tert-butyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid (CID 39095972) is 1-tert-butyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-tert-butyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid is CC(C)c1ccc(-c2nn(C(C)(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 1-tert-butyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is UFZJZUNKYZTNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11(2)12-6-8-13(9-7-12)15-14(16(20)21)10-19(18-15)17(3,4)5/h6-11H,1-5H3,(H,20,21).
What are the key properties of 1-tert-butyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid?
1-tert-butyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 39095972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).