3-fluoro-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid

C16H16FN3O3 — CID 122108072

IUPAC3-fluoro-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCC(F)(C(=O)O)C2)ccc1-n1cccn1
InChIInChI=1S/C16H16FN3O3/c1-11-9-12(3-4-13(11)20-7-2-6-18-20)14(21)19-8-5-16(17,10-19)15(22)23/h2-4,6-7,9H,5,8,10H2,1H3,(H,22,23)
InChIKeyUTZRKEVKLRZYFF-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.82
Rot. Bonds3

About 3-fluoro-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid

3-fluoro-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 122108072) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is 3-fluoro-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID122108072
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name3-fluoro-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCC(F)(C(=O)O)C2)ccc1-n1cccn1
InChIInChI=1S/C16H16FN3O3/c1-11-9-12(3-4-13(11)20-7-2-6-18-20)14(21)19-8-5-16(17,10-19)15(22)23/h2-4,6-7,9H,5,8,10H2,1H3,(H,22,23)
InChIKeyUTZRKEVKLRZYFF-UHFFFAOYSA-N
XLogP1.82
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.82
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-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259545
3-fluoro-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119257992
3-(methoxymethyl)-1-(3-methyl-4-pyrazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 122109059
1-(3-methyl-4-pyrazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 122106979
(7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-(3-methyl-4-pyrazol-1-ylphenyl)methanone
CID 128861623
[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]-(3-methyl-4-pyrazol-1-ylphenyl)methanone
CID 129347528
3-fluoro-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119259285
1-(3-methyl-4-pyrazol-1-ylbenzoyl)piperidine-2-carboxylic acid
CID 122107177
4-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]oxane-4-carboxylic acid
CID 122109146
(3S)-3-methyl-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125148601
(4,4-difluoropiperidin-1-yl)-(3-pyrazol-1-ylphenyl)methanone
CID 139027277

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid (CID 122108072) is 3-fluoro-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid is Cc1cc(C(=O)N2CCC(F)(C(=O)O)C2)ccc1-n1cccn1.
What is the InChIKey of 3-fluoro-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UTZRKEVKLRZYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c1-11-9-12(3-4-13(11)20-7-2-6-18-20)14(21)19-8-5-16(17,10-19)15(22)23/h2-4,6-7,9H,5,8,10H2,1H3,(H,22,23).
What are the key properties of 3-fluoro-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 317.32 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122108072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).