4-amino-N-[(Z)-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide

C19H17Cl2N5O — CID 9071256

IUPAC4-amino-N-[(Z)-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1/C=N\NC(=O)c1ccc(N)cc1
InChIInChI=1S/C19H17Cl2N5O/c1-12-16(10-23-24-19(27)13-6-8-15(22)9-7-13)18(21)26(25-12)11-14-4-2-3-5-17(14)20/h2-10H,11,22H2,1H3,(H,24,27)/b23-10-
InChIKeyQWDDBQCCLUDNOQ-RMORIDSASA-N
MW402.29 g/mol
LogP3.89
Rot. Bonds5

About 4-amino-N-[(Z)-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide

4-amino-N-[(Z)-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide (PubChem CID 9071256) has the molecular formula C19H17Cl2N5O and a molecular weight of 402.29 g/mol. Its IUPAC name is 4-amino-N-[(Z)-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-amino-N-[(Z)-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide
PubChem CID9071256
Molecular FormulaC19H17Cl2N5O
Molecular Weight402.29 g/mol
Exact Mass401.08
IUPAC Name4-amino-N-[(Z)-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1/C=N\NC(=O)c1ccc(N)cc1
InChIInChI=1S/C19H17Cl2N5O/c1-12-16(10-23-24-19(27)13-6-8-15(22)9-7-13)18(21)26(25-12)11-14-4-2-3-5-17(14)20/h2-10H,11,22H2,1H3,(H,24,27)/b23-10-
InChIKeyQWDDBQCCLUDNOQ-RMORIDSASA-N
XLogP3.89
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide
CID 9175162
N'-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide
CID 9120759
[[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]urea
CID 2690830
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2654622
[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea
CID 6909076
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide
CID 5137601
4-amino-N-[(E)-(2,6-dichlorophenyl)methylideneamino]benzamide
CID 6898711
N-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-fluorobenzamide
CID 9235281
3-chloro-N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]benzamide
CID 9174909
ethyl N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]carbamate
CID 6909082
N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 6905700
N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026544

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(Z)-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of 4-amino-N-[(Z)-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide (CID 9071256) is 4-amino-N-[(Z)-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-amino-N-[(Z)-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 4-amino-N-[(Z)-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide is Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=N\NC(=O)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N-[(Z)-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is QWDDBQCCLUDNOQ-RMORIDSASA-N. The full InChI is InChI=1S/C19H17Cl2N5O/c1-12-16(10-23-24-19(27)13-6-8-15(22)9-7-13)18(21)26(25-12)11-14-4-2-3-5-17(14)20/h2-10H,11,22H2,1H3,(H,24,27)/b23-10-.
What are the key properties of 4-amino-N-[(Z)-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide?
4-amino-N-[(Z)-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 402.29 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(Z)-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 9071256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).