3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid

C15H17ClN2O2 — CID 63278823

IUPAC3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid
SMILESCC(C)(C)c1nn(Cc2cccc(Cl)c2)cc1C(=O)O
InChIInChI=1S/C15H17ClN2O2/c1-15(2,3)13-12(14(19)20)9-18(17-13)8-10-5-4-6-11(16)7-10/h4-7,9H,8H2,1-3H3,(H,19,20)
InChIKeyIKOGROAQZCPAFM-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.58
Rot. Bonds3

About 3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid

3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid (PubChem CID 63278823) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid
PubChem CID63278823
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid
SMILESCC(C)(C)c1nn(Cc2cccc(Cl)c2)cc1C(=O)O
InChIInChI=1S/C15H17ClN2O2/c1-15(2,3)13-12(14(19)20)9-18(17-13)8-10-5-4-6-11(16)7-10/h4-7,9H,8H2,1-3H3,(H,19,20)
InChIKeyIKOGROAQZCPAFM-UHFFFAOYSA-N
XLogP3.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-tert-butyl-1-[(2-methylphenyl)methyl]pyrazole-4-carboxylic acid
CID 63272591
1-[(3-chlorophenyl)methyl]-3,4-dimethylpyrazole
CID 143458745
3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid
CID 63274913
4-[[[1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 171854591
N-[(2S)-2-amino-2-phenylethyl]-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 99815533
ethyl 4-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2,4-dioxobutanoate
CID 70014300
tert-butyl 2-[(3-chlorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 155591357
2-[(3-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82297625
1-benzyl-3-tert-butyl-N-(2,5-dichlorophenyl)pyrazole-4-sulfonamide
CID 42284483
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498682
1-[(3-chlorophenyl)methyl]-N-[(1-hydroxycyclobutyl)methyl]-3-methylpyrazole-4-carboxamide
CID 111744567

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid (CID 63278823) is 3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid is CC(C)(C)c1nn(Cc2cccc(Cl)c2)cc1C(=O)O.
What is the InChIKey of 3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid?
The InChIKey is IKOGROAQZCPAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-15(2,3)13-12(14(19)20)9-18(17-13)8-10-5-4-6-11(16)7-10/h4-7,9H,8H2,1-3H3,(H,19,20).
What are the key properties of 3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid?
3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid has a molecular weight of 292.77 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 63278823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).