3-fluoro-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid

C16H16FN3O3 — CID 119259143

IUPAC3-fluoro-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)N3CCC(F)(C(=O)O)C3)[nH]n2)cc1
InChIInChI=1S/C16H16FN3O3/c1-10-2-4-11(5-3-10)12-8-13(19-18-12)14(21)20-7-6-16(17,9-20)15(22)23/h2-5,8H,6-7,9H2,1H3,(H,18,19)(H,22,23)
InChIKeyRMRMRDCDXKALBT-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.02
Rot. Bonds3

About 3-fluoro-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 119259143) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is 3-fluoro-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID119259143
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name3-fluoro-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)N3CCC(F)(C(=O)O)C3)[nH]n2)cc1
InChIInChI=1S/C16H16FN3O3/c1-10-2-4-11(5-3-10)12-8-13(19-18-12)14(21)20-7-6-16(17,9-20)15(22)23/h2-5,8H,6-7,9H2,1H3,(H,18,19)(H,22,23)
InChIKeyRMRMRDCDXKALBT-UHFFFAOYSA-N
XLogP2.02
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 20864943
(4-ethylpiperazin-1-yl)-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 39854922
1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250701
1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-3-methylpyrrolidine-3-carboxamide
CID 119037107
(2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid
CID 97274526
3-fluoro-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119259427
1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259545
1-[4-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 71946719
[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methanone
CID 136917830
1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane-6-carboxylic acid
CID 74246250
3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 119635571
(2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 94074907

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid (CID 119259143) is 3-fluoro-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid is Cc1ccc(-c2cc(C(=O)N3CCC(F)(C(=O)O)C3)[nH]n2)cc1.
What is the InChIKey of 3-fluoro-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RMRMRDCDXKALBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c1-10-2-4-11(5-3-10)12-8-13(19-18-12)14(21)20-7-6-16(17,9-20)15(22)23/h2-5,8H,6-7,9H2,1H3,(H,18,19)(H,22,23).
What are the key properties of 3-fluoro-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 317.32 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).