N-[(E)-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide

C21H19N5O2 — CID 51709215

IUPACN-[(E)-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
SMILESCOc1ccc(-c2nn(CCC#N)cc2/C=N/NC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H19N5O2/c1-28-19-10-8-16(9-11-19)20-18(15-26(25-20)13-5-12-22)14-23-24-21(27)17-6-3-2-4-7-17/h2-4,6-11,14-15H,5,13H2,1H3,(H,24,27)/b23-14+
InChIKeyCNQKMMNEMQHHCS-OEAKJJBVSA-N
MW373.42 g/mol
LogP3.24
Rot. Bonds7

About N-[(E)-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide

N-[(E)-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide (PubChem CID 51709215) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is N-[(E)-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
PubChem CID51709215
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC NameN-[(E)-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
SMILESCOc1ccc(-c2nn(CCC#N)cc2/C=N/NC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H19N5O2/c1-28-19-10-8-16(9-11-19)20-18(15-26(25-20)13-5-12-22)14-23-24-21(27)17-6-3-2-4-7-17/h2-4,6-11,14-15H,5,13H2,1H3,(H,24,27)/b23-14+
InChIKeyCNQKMMNEMQHHCS-OEAKJJBVSA-N
XLogP3.24
TPSA92.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of N-[(E)-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide (CID 51709215) is N-[(E)-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for N-[(E)-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide is COc1ccc(-c2nn(CCC#N)cc2/C=N/NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(E)-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is CNQKMMNEMQHHCS-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-28-19-10-8-16(9-11-19)20-18(15-26(25-20)13-5-12-22)14-23-24-21(27)17-6-3-2-4-7-17/h2-4,6-11,14-15H,5,13H2,1H3,(H,24,27)/b23-14+.
What are the key properties of N-[(E)-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?
N-[(E)-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 373.42 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 51709215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).