1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid

C15H13BrFN3O3 — CID 119258108

IUPAC1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(c1cnn(-c2ccc(Br)cc2)c1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C15H13BrFN3O3/c16-11-1-3-12(4-2-11)20-8-10(7-18-20)13(21)19-6-5-15(17,9-19)14(22)23/h1-4,7-8H,5-6,9H2,(H,22,23)
InChIKeyGEXUVQHNVZQUMP-UHFFFAOYSA-N
MW382.19 g/mol
LogP2.27
Rot. Bonds3

About 1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258108) has the molecular formula C15H13BrFN3O3 and a molecular weight of 382.19 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258108
Molecular FormulaC15H13BrFN3O3
Molecular Weight382.19 g/mol
Exact Mass381.01
IUPAC Name1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(c1cnn(-c2ccc(Br)cc2)c1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C15H13BrFN3O3/c16-11-1-3-12(4-2-11)20-8-10(7-18-20)13(21)19-6-5-15(17,9-19)14(22)23/h1-4,7-8H,5-6,9H2,(H,22,23)
InChIKeyGEXUVQHNVZQUMP-UHFFFAOYSA-N
XLogP2.27
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.19
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119258518
1-(4-bromophenyl)pyrazole-4-carboxylic acid
CID 11601417
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone;hydrochloride
CID 120818431
(3S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125149094
[1-(4-bromophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119417965
[4-[1-(4-bromophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 55774534
1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258893
1-[1-(4-bromophenyl)cyclobutanecarbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258301
(4-benzylsulfonylpiperazin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone
CID 112832444
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 17428329
(2R,3R)-1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid
CID 122115497
1-[2-(4-bromophenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120529678

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119258108) is 1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid is O=C(c1cnn(-c2ccc(Br)cc2)c1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is GEXUVQHNVZQUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN3O3/c16-11-1-3-12(4-2-11)20-8-10(7-18-20)13(21)19-6-5-15(17,9-19)14(22)23/h1-4,7-8H,5-6,9H2,(H,22,23).
What are the key properties of 1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 382.19 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).