(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

C21H24ClN3O3 — CID 6165759

IUPAC(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OC(C)C(=O)N1CCCC1
InChIInChI=1S/C21H24ClN3O3/c1-15-18(20(22)25(23-15)14-17-8-4-3-5-9-17)10-11-19(26)28-16(2)21(27)24-12-6-7-13-24/h3-5,8-11,16H,6-7,12-14H2,1-2H3/b11-10+
InChIKeyRVFWPJKVAIYSRI-ZHACJKMWSA-N
MW401.89 g/mol
LogP3.46
Rot. Bonds6

About (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (PubChem CID 6165759) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
PubChem CID6165759
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OC(C)C(=O)N1CCCC1
InChIInChI=1S/C21H24ClN3O3/c1-15-18(20(22)25(23-15)14-17-8-4-3-5-9-17)10-11-19(26)28-16(2)21(27)24-12-6-7-13-24/h3-5,8-11,16H,6-7,12-14H2,1-2H3/b11-10+
InChIKeyRVFWPJKVAIYSRI-ZHACJKMWSA-N
XLogP3.46
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 2112542
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2483429
[2-(carbamoylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2535618
(2-acetamido-2-oxoethyl) (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2568839
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 5851070
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 6111344
(2-Oxo-2-pyrrolidin-1-ylethyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2107871
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 5137790
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2482323
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2491926
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 4884315
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 6223808

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (CID 6165759) is (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OC(C)C(=O)N1CCCC1.
What is the InChIKey of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The InChIKey is RVFWPJKVAIYSRI-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-15-18(20(22)25(23-15)14-17-8-4-3-5-9-17)10-11-19(26)28-16(2)21(27)24-12-6-7-13-24/h3-5,8-11,16H,6-7,12-14H2,1-2H3/b11-10+.
What are the key properties of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate has a molecular weight of 401.89 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 6165759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).