(3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid

C18H20FN3O3 — CID 16674834

IUPAC(3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)n1cc(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccc(F)cc3)C2)cn1
InChIInChI=1S/C18H20FN3O3/c1-11(2)22-8-13(7-20-22)17(23)21-9-15(16(10-21)18(24)25)12-3-5-14(19)6-4-12/h3-8,11,15-16H,9-10H2,1-2H3,(H,24,25)/t15-,16+/m1/s1
InChIKeyQPLSTQSQZXRMIL-CVEARBPZSA-N
MW345.37 g/mol
LogP2.54
Rot. Bonds4

About (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid

(3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 16674834) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID16674834
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name(3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)n1cc(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccc(F)cc3)C2)cn1
InChIInChI=1S/C18H20FN3O3/c1-11(2)22-8-13(7-20-22)17(23)21-9-15(16(10-21)18(24)25)12-3-5-14(19)6-4-12/h3-8,11,15-16H,9-10H2,1-2H3,(H,24,25)/t15-,16+/m1/s1
InChIKeyQPLSTQSQZXRMIL-CVEARBPZSA-N
XLogP2.54
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 16668666
5-methyl-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidine-3-carboxylic acid
CID 122117281
(3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 16675037
(3S,4R)-1-(3,5-difluoro-4-methoxybenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70780583
(3S,4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
CID 138628333
1-(4-fluorobenzoyl)-4-(4-fluorophenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42680933
(3S,4R)-4-(4-fluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 70769150
(3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 70724055
(3S,4R)-4-(4-methoxyphenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 166267858
[(3S,4R)-1-(4-fluorobenzoyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93151591
(3S,4R)-1-[2-(dimethylamino)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70728339
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 16674834) is (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid is CC(C)n1cc(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccc(F)cc3)C2)cn1.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QPLSTQSQZXRMIL-CVEARBPZSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-11(2)22-8-13(7-20-22)17(23)21-9-15(16(10-21)18(24)25)12-3-5-14(19)6-4-12/h3-8,11,15-16H,9-10H2,1-2H3,(H,24,25)/t15-,16+/m1/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 345.37 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 16674834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).