[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate

C17H18ClN3O3 — CID 8759291

IUPAC[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1C
InChIInChI=1S/C17H18ClN3O3/c1-11(2)8-17(23)24-10-16(22)19-15-9-14(20-21(15)3)12-4-6-13(18)7-5-12/h4-9H,10H2,1-3H3,(H,19,22)
InChIKeyZIVWAXHCEJDBAQ-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.19
Rot. Bonds5

About [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate

[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate (PubChem CID 8759291) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate
PubChem CID8759291
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1C
InChIInChI=1S/C17H18ClN3O3/c1-11(2)8-17(23)24-10-16(22)19-15-9-14(20-21(15)3)12-4-6-13(18)7-5-12/h4-9H,10H2,1-3H3,(H,19,22)
InChIKeyZIVWAXHCEJDBAQ-UHFFFAOYSA-N
XLogP3.19
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-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-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7797570
[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 8893423
[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954452
N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8007009
[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9065198
[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8529166
N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-morpholin-4-ylacetamide
CID 8903865
N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8005758
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2567111
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2567101
N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 17443727
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2567217

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate (CID 8759291) is [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OCC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1C.
What is the InChIKey of [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate?
The InChIKey is ZIVWAXHCEJDBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-11(2)8-17(23)24-10-16(22)19-15-9-14(20-21(15)3)12-4-6-13(18)7-5-12/h4-9H,10H2,1-3H3,(H,19,22).
What are the key properties of [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate?
[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate has a molecular weight of 347.80 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 8759291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).