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

C26H20N4O3 — CID 41475510

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESN#CCN(C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C26H20N4O3/c27-16-17-29(21-12-6-2-7-13-21)24(31)19-33-26(32)23-18-30(22-14-8-3-9-15-22)28-25(23)20-10-4-1-5-11-20/h1-15,18H,17,19H2
InChIKeyMETPYPLRMRXWOE-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.25
Rot. Bonds7

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

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate (PubChem CID 41475510) has the molecular formula C26H20N4O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
PubChem CID41475510
Molecular FormulaC26H20N4O3
Molecular Weight436.47 g/mol
Exact Mass436.15
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESN#CCN(C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C26H20N4O3/c27-16-17-29(21-12-6-2-7-13-21)24(31)19-33-26(32)23-18-30(22-14-8-3-9-15-22)28-25(23)20-10-4-1-5-11-20/h1-15,18H,17,19H2
InChIKeyMETPYPLRMRXWOE-UHFFFAOYSA-N
XLogP4.25
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 4803119
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 7863913
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate
CID 7775974
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867425
(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-(dicyclohexylamino)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 3899156
N-(cyanomethyl)-1-(4-fluorophenyl)-3-(3-methylphenyl)-N-phenylpyrazole-4-carboxamide
CID 112772705
(1,3-dioxoisoindol-2-yl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 3882566
[2-(methylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8908453
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8764903
[2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2434472

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate (CID 41475510) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate is N#CCN(C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is METPYPLRMRXWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3/c27-16-17-29(21-12-6-2-7-13-21)24(31)19-33-26(32)23-18-30(22-14-8-3-9-15-22)28-25(23)20-10-4-1-5-11-20/h1-15,18H,17,19H2.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 436.47 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 41475510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).