[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate

C27H22N4O3 — CID 4803119

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22N4O3/c28-17-10-18-30(22-13-6-2-7-14-22)25(32)20-34-27(33)24-19-31(23-15-8-3-9-16-23)29-26(24)21-11-4-1-5-12-21/h1-9,11-16,19H,10,18,20H2
InChIKeyLGAUVBGCQBRKRE-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.64
Rot. Bonds8

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate (PubChem CID 4803119) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
PubChem CID4803119
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22N4O3/c28-17-10-18-30(22-13-6-2-7-14-22)25(32)20-34-27(33)24-19-31(23-15-8-3-9-16-23)29-26(24)21-11-4-1-5-12-21/h1-9,11-16,19H,10,18,20H2
InChIKeyLGAUVBGCQBRKRE-UHFFFAOYSA-N
XLogP4.64
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate 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-[N-(cyanomethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 41475510
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2403586
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate
CID 2504514
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate
CID 2435467
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510878
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966058
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2097193
[2-(methylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8908453
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2580785
[2-(cyclopropylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2580715
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985763

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate (CID 4803119) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate is N#CCCN(C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is LGAUVBGCQBRKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c28-17-10-18-30(22-13-6-2-7-14-22)25(32)20-34-27(33)24-19-31(23-15-8-3-9-16-23)29-26(24)21-11-4-1-5-12-21/h1-9,11-16,19H,10,18,20H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 4803119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).