[4-(2-oxopyrrolidin-1-yl)phenyl] 3-(2-chlorophenyl)-1H-pyrazole-5-carboxylate

C20H16ClN3O3 — CID 51114000

IUPAC[4-(2-oxopyrrolidin-1-yl)phenyl] 3-(2-chlorophenyl)-1H-pyrazole-5-carboxylate
SMILESO=C(Oc1ccc(N2CCCC2=O)cc1)c1cc(-c2ccccc2Cl)n[nH]1
InChIInChI=1S/C20H16ClN3O3/c21-16-5-2-1-4-15(16)17-12-18(23-22-17)20(26)27-14-9-7-13(8-10-14)24-11-3-6-19(24)25/h1-2,4-5,7-10,12H,3,6,11H2,(H,22,23)
InChIKeyFKJGCHMGSDJWPP-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.08
Rot. Bonds4

About [4-(2-oxopyrrolidin-1-yl)phenyl] 3-(2-chlorophenyl)-1H-pyrazole-5-carboxylate

[4-(2-oxopyrrolidin-1-yl)phenyl] 3-(2-chlorophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 51114000) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is [4-(2-oxopyrrolidin-1-yl)phenyl] 3-(2-chlorophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[4-(2-oxopyrrolidin-1-yl)phenyl] 3-(2-chlorophenyl)-1H-pyrazole-5-carboxylate
PubChem CID51114000
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name[4-(2-oxopyrrolidin-1-yl)phenyl] 3-(2-chlorophenyl)-1H-pyrazole-5-carboxylate
SMILESO=C(Oc1ccc(N2CCCC2=O)cc1)c1cc(-c2ccccc2Cl)n[nH]1
InChIInChI=1S/C20H16ClN3O3/c21-16-5-2-1-4-15(16)17-12-18(23-22-17)20(26)27-14-9-7-13(8-10-14)24-11-3-6-19(24)25/h1-2,4-5,7-10,12H,3,6,11H2,(H,22,23)
InChIKeyFKJGCHMGSDJWPP-UHFFFAOYSA-N
XLogP4.08
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2-oxopyrrolidin-1-yl)phenyl] 2-(2,6-dichlorophenyl)acetate
CID 35544576
[4-(2-oxopyrrolidin-1-yl)phenyl] 2-[2-(dimethylamino)-2-oxoethoxy]benzoate
CID 46611878
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 46628962
[4-(2-oxopyrrolidin-1-yl)phenyl] 6-methoxy-1H-indole-2-carboxylate
CID 51117028
phenyl 2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetate
CID 27444483
[4-(2-oxopyrrolidin-1-yl)phenyl] 5-methyl-1,2-oxazole-3-carboxylate
CID 51218356
3-(2-methoxyphenyl)-N-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-5-carboxamide
CID 126853897
[4-(2-oxopyrrolidin-1-yl)phenyl] 5-fluoro-2-methylbenzoate
CID 33089114
[4-(2-oxopyrrolidin-1-yl)phenyl] 2-phenoxypyridine-3-carboxylate
CID 51110358
[4-(2-oxopyrrolidin-1-yl)phenyl] furan-3-carboxylate
CID 34144593
2-(2-chlorophenyl)-5-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 71802699
[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
CID 46920414

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxopyrrolidin-1-yl)phenyl] 3-(2-chlorophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of [4-(2-oxopyrrolidin-1-yl)phenyl] 3-(2-chlorophenyl)-1H-pyrazole-5-carboxylate (CID 51114000) is [4-(2-oxopyrrolidin-1-yl)phenyl] 3-(2-chlorophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [4-(2-oxopyrrolidin-1-yl)phenyl] 3-(2-chlorophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for [4-(2-oxopyrrolidin-1-yl)phenyl] 3-(2-chlorophenyl)-1H-pyrazole-5-carboxylate is O=C(Oc1ccc(N2CCCC2=O)cc1)c1cc(-c2ccccc2Cl)n[nH]1.
What is the InChIKey of [4-(2-oxopyrrolidin-1-yl)phenyl] 3-(2-chlorophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is FKJGCHMGSDJWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c21-16-5-2-1-4-15(16)17-12-18(23-22-17)20(26)27-14-9-7-13(8-10-14)24-11-3-6-19(24)25/h1-2,4-5,7-10,12H,3,6,11H2,(H,22,23).
What are the key properties of [4-(2-oxopyrrolidin-1-yl)phenyl] 3-(2-chlorophenyl)-1H-pyrazole-5-carboxylate?
[4-(2-oxopyrrolidin-1-yl)phenyl] 3-(2-chlorophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 381.82 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxopyrrolidin-1-yl)phenyl] 3-(2-chlorophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 51114000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).