1-[4-bromo-1-(4-fluorophenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

C16H15BrFN3O3 — CID 119257612

IUPAC1-[4-bromo-1-(4-fluorophenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2nn(-c3ccc(F)cc3)cc2Br)C1
InChIInChI=1S/C16H15BrFN3O3/c1-16(15(23)24)6-7-20(9-16)14(22)13-12(17)8-21(19-13)11-4-2-10(18)3-5-11/h2-5,8H,6-7,9H2,1H3,(H,23,24)
InChIKeyILJBAAYIAOTWTI-UHFFFAOYSA-N
MW396.22 g/mol
LogP2.71
Rot. Bonds3

About 1-[4-bromo-1-(4-fluorophenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

1-[4-bromo-1-(4-fluorophenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119257612) has the molecular formula C16H15BrFN3O3 and a molecular weight of 396.22 g/mol. Its IUPAC name is 1-[4-bromo-1-(4-fluorophenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-bromo-1-(4-fluorophenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119257612
Molecular FormulaC16H15BrFN3O3
Molecular Weight396.22 g/mol
Exact Mass395.03
IUPAC Name1-[4-bromo-1-(4-fluorophenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2nn(-c3ccc(F)cc3)cc2Br)C1
InChIInChI=1S/C16H15BrFN3O3/c1-16(15(23)24)6-7-20(9-16)14(22)13-12(17)8-21(19-13)11-4-2-10(18)3-5-11/h2-5,8H,6-7,9H2,1H3,(H,23,24)
InChIKeyILJBAAYIAOTWTI-UHFFFAOYSA-N
XLogP2.71
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.22
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-bromo-1-(4-fluorophenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-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

(3R)-1-[1-(4-fluorophenyl)triazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 129415168
1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63142723
(3R)-1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695620
3-methyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-3-carboxylic acid
CID 119256662
(3S)-3-methyl-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125148601
1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115910022
[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572892
1-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529333
(3R)-1-[5-(4-fluorophenyl)-1-methylpyrrole-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125148849
(3S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125149094
1-[2-(4-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63143059
1-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046242

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(4-fluorophenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-bromo-1-(4-fluorophenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119257612) is 1-[4-bromo-1-(4-fluorophenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-bromo-1-(4-fluorophenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-bromo-1-(4-fluorophenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2nn(-c3ccc(F)cc3)cc2Br)C1.
What is the InChIKey of 1-[4-bromo-1-(4-fluorophenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ILJBAAYIAOTWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN3O3/c1-16(15(23)24)6-7-20(9-16)14(22)13-12(17)8-21(19-13)11-4-2-10(18)3-5-11/h2-5,8H,6-7,9H2,1H3,(H,23,24).
What are the key properties of 1-[4-bromo-1-(4-fluorophenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[4-bromo-1-(4-fluorophenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 396.22 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-(4-fluorophenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119257612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).