2-(4-chlorophenoxy)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]acetamide

C21H18ClN5O2 — CID 9358676

IUPAC2-(4-chlorophenoxy)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]acetamide
SMILESN#CCCn1cc(/C=N\NC(=O)COc2ccc(Cl)cc2)c(-c2ccccc2)n1
InChIInChI=1S/C21H18ClN5O2/c22-18-7-9-19(10-8-18)29-15-20(28)25-24-13-17-14-27(12-4-11-23)26-21(17)16-5-2-1-3-6-16/h1-3,5-10,13-14H,4,12,15H2,(H,25,28)/b24-13-
InChIKeyVAFFVPIZSGTNRR-CFRMEGHHSA-N
MW407.86 g/mol
LogP3.65
Rot. Bonds8

About 2-(4-chlorophenoxy)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]acetamide

2-(4-chlorophenoxy)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]acetamide (PubChem CID 9358676) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]acetamide
PubChem CID9358676
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Name2-(4-chlorophenoxy)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]acetamide
SMILESN#CCCn1cc(/C=N\NC(=O)COc2ccc(Cl)cc2)c(-c2ccccc2)n1
InChIInChI=1S/C21H18ClN5O2/c22-18-7-9-19(10-8-18)29-15-20(28)25-24-13-17-14-27(12-4-11-23)26-21(17)16-5-2-1-3-6-16/h1-3,5-10,13-14H,4,12,15H2,(H,25,28)/b24-13-
InChIKeyVAFFVPIZSGTNRR-CFRMEGHHSA-N
XLogP3.65
TPSA92.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.65
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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Related Compounds

N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 6873601
N'-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]-N-cyclopropyloxamide
CID 9352466
2-(3-chlorophenoxy)-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
CID 1043473
(3R)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238412
N-[(2-bromophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 2311965
2-(4-chlorophenoxy)-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 5334474
3-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 9069321
N-[(Z)-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 9143206
2-(4-chlorophenoxy)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]acetamide
CID 3979326
2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 4232503
2-(3-chlorophenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 4276530
3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
CID 6488245

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]acetamide (CID 9358676) is 2-(4-chlorophenoxy)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]acetamide is N#CCCn1cc(/C=N\NC(=O)COc2ccc(Cl)cc2)c(-c2ccccc2)n1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]acetamide?
The InChIKey is VAFFVPIZSGTNRR-CFRMEGHHSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c22-18-7-9-19(10-8-18)29-15-20(28)25-24-13-17-14-27(12-4-11-23)26-21(17)16-5-2-1-3-6-16/h1-3,5-10,13-14H,4,12,15H2,(H,25,28)/b24-13-.
What are the key properties of 2-(4-chlorophenoxy)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]acetamide?
2-(4-chlorophenoxy)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]acetamide has a molecular weight of 407.86 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]acetamide is sourced from PubChem (CID 9358676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).