[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

C23H22FN3O3 — CID 8820503

IUPAC[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESC[C@H](OC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(=O)N1CCCC1
InChIInChI=1S/C23H22FN3O3/c1-16(22(28)26-13-5-6-14-26)30-23(29)20-15-27(19-7-3-2-4-8-19)25-21(20)17-9-11-18(24)12-10-17/h2-4,7-12,15-16H,5-6,13-14H2,1H3/t16-/m0/s1
InChIKeyYWRVMICKNQIWGW-INIZCTEOSA-N
MW407.45 g/mol
LogP3.85
Rot. Bonds5

About [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 8820503) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID8820503
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESC[C@H](OC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(=O)N1CCCC1
InChIInChI=1S/C23H22FN3O3/c1-16(22(28)26-13-5-6-14-26)30-23(29)20-15-27(19-7-3-2-4-8-19)25-21(20)17-9-11-18(24)12-10-17/h2-4,7-12,15-16H,5-6,13-14H2,1H3/t16-/m0/s1
InChIKeyYWRVMICKNQIWGW-INIZCTEOSA-N
XLogP3.85
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-morpholin-4-yl-1-oxopropan-2-yl) 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 16531058
[(1S)-1-(4-fluorophenyl)ethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 7842037
(1-morpholin-4-yl-1-oxopropan-2-yl) 1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxylate
CID 16519237
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 35834289
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 55525256
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 8603128
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200826
(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2580785
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 7842147
cyclopropyl-[4-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 17430545
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834
1-(4-fluorophenyl)-3-phenylpyrazole-4-carboxylic acid
CID 43217709

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (CID 8820503) is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is C[C@H](OC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(=O)N1CCCC1.
What is the InChIKey of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is YWRVMICKNQIWGW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-16(22(28)26-13-5-6-14-26)30-23(29)20-15-27(19-7-3-2-4-8-19)25-21(20)17-9-11-18(24)12-10-17/h2-4,7-12,15-16H,5-6,13-14H2,1H3/t16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 8820503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).