(4-pyrazol-1-ylphenyl)methyl 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate

C21H18ClN3O3 — CID 9380051

IUPAC(4-pyrazol-1-ylphenyl)methyl 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(OCc1ccc(-n2cccn2)cc1)c1ccc(Cl)c(N2CCCC2=O)c1
InChIInChI=1S/C21H18ClN3O3/c22-18-9-6-16(13-19(18)24-11-1-3-20(24)26)21(27)28-14-15-4-7-17(8-5-15)25-12-2-10-23-25/h2,4-10,12-13H,1,3,11,14H2
InChIKeyHMKIBHHLLAXLGB-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.01
Rot. Bonds5

About (4-pyrazol-1-ylphenyl)methyl 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate

(4-pyrazol-1-ylphenyl)methyl 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 9380051) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID9380051
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name(4-pyrazol-1-ylphenyl)methyl 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(OCc1ccc(-n2cccn2)cc1)c1ccc(Cl)c(N2CCCC2=O)c1
InChIInChI=1S/C21H18ClN3O3/c22-18-9-6-16(13-19(18)24-11-1-3-20(24)26)21(27)28-14-15-4-7-17(8-5-15)25-12-2-10-23-25/h2,4-10,12-13H,1,3,11,14H2
InChIKeyHMKIBHHLLAXLGB-UHFFFAOYSA-N
XLogP4.01
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-pyrazol-1-ylphenyl)methyl 3-methyl-4-(2-oxoimidazolidin-1-yl)benzoate
CID 47586453
(4-pyrazol-1-ylphenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 16571182
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate
CID 9380048
(4-pyrazol-1-ylphenyl)methyl 1-methylpyrazole-4-carboxylate
CID 40767413
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate
CID 8972771
(4-pyrazol-1-ylphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 27831699
4-chloro-N'-[2-(4-fluorophenyl)acetyl]-3-(2-oxopyrrolidin-1-yl)benzohydrazide
CID 9161741
methyl 2-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzoate
CID 18200069
(4-pyrazol-1-ylphenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 27028144
(4-pyrazol-1-ylphenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 75675470
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate
CID 9305093
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate
CID 9305090

Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate (CID 9380051) is (4-pyrazol-1-ylphenyl)methyl 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate is O=C(OCc1ccc(-n2cccn2)cc1)c1ccc(Cl)c(N2CCCC2=O)c1.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is HMKIBHHLLAXLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c22-18-9-6-16(13-19(18)24-11-1-3-20(24)26)21(27)28-14-15-4-7-17(8-5-15)25-12-2-10-23-25/h2,4-10,12-13H,1,3,11,14H2.
What are the key properties of (4-pyrazol-1-ylphenyl)methyl 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate?
(4-pyrazol-1-ylphenyl)methyl 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 395.85 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 9380051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).