4-[(4-chloropyrazol-1-yl)methyl]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]benzamide

C20H20ClN5O — CID 5430514

IUPAC4-[(4-chloropyrazol-1-yl)methyl]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]benzamide
SMILESCN(C)c1ccc(/C=N\NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)cc1
InChIInChI=1S/C20H20ClN5O/c1-25(2)19-9-5-15(6-10-19)11-22-24-20(27)17-7-3-16(4-8-17)13-26-14-18(21)12-23-26/h3-12,14H,13H2,1-2H3,(H,24,27)/b22-11-
InChIKeyDYQYOFYQLMCDLW-JJFYIABZSA-N
MW381.87 g/mol
LogP3.41
Rot. Bonds6

About 4-[(4-chloropyrazol-1-yl)methyl]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]benzamide

4-[(4-chloropyrazol-1-yl)methyl]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]benzamide (PubChem CID 5430514) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is 4-[(4-chloropyrazol-1-yl)methyl]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-chloropyrazol-1-yl)methyl]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]benzamide
PubChem CID5430514
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC Name4-[(4-chloropyrazol-1-yl)methyl]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]benzamide
SMILESCN(C)c1ccc(/C=N\NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)cc1
InChIInChI=1S/C20H20ClN5O/c1-25(2)19-9-5-15(6-10-19)11-22-24-20(27)17-7-3-16(4-8-17)13-26-14-18(21)12-23-26/h3-12,14H,13H2,1-2H3,(H,24,27)/b22-11-
InChIKeyDYQYOFYQLMCDLW-JJFYIABZSA-N
XLogP3.41
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(4-chloropyrazol-1-yl)methyl]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloropyrazol-1-yl)methyl]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]benzamide?
The IUPAC name of 4-[(4-chloropyrazol-1-yl)methyl]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]benzamide (CID 5430514) is 4-[(4-chloropyrazol-1-yl)methyl]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-chloropyrazol-1-yl)methyl]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-[(4-chloropyrazol-1-yl)methyl]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]benzamide is CN(C)c1ccc(/C=N\NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)cc1.
What is the InChIKey of 4-[(4-chloropyrazol-1-yl)methyl]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]benzamide?
The InChIKey is DYQYOFYQLMCDLW-JJFYIABZSA-N. The full InChI is InChI=1S/C20H20ClN5O/c1-25(2)19-9-5-15(6-10-19)11-22-24-20(27)17-7-3-16(4-8-17)13-26-14-18(21)12-23-26/h3-12,14H,13H2,1-2H3,(H,24,27)/b22-11-.
What are the key properties of 4-[(4-chloropyrazol-1-yl)methyl]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]benzamide?
4-[(4-chloropyrazol-1-yl)methyl]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]benzamide has a molecular weight of 381.87 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloropyrazol-1-yl)methyl]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 5430514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).