N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide

C21H21ClN4O — CID 9175162

IUPACN-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide
SMILESCc1ccc(Cn2nc(C)c(/C=N\NC(=O)c3ccc(C)cc3)c2Cl)cc1
InChIInChI=1S/C21H21ClN4O/c1-14-4-8-17(9-5-14)13-26-20(22)19(16(3)25-26)12-23-24-21(27)18-10-6-15(2)7-11-18/h4-12H,13H2,1-3H3,(H,24,27)/b23-12-
InChIKeyAWGMUOZPTRRSRE-FMCGGJTJSA-N
MW380.88 g/mol
LogP4.27
Rot. Bonds5

About N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide

N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide (PubChem CID 9175162) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide
PubChem CID9175162
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC NameN-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide
SMILESCc1ccc(Cn2nc(C)c(/C=N\NC(=O)c3ccc(C)cc3)c2Cl)cc1
InChIInChI=1S/C21H21ClN4O/c1-14-4-8-17(9-5-14)13-26-20(22)19(16(3)25-26)12-23-24-21(27)18-10-6-15(2)7-11-18/h4-12H,13H2,1-3H3,(H,24,27)/b23-12-
InChIKeyAWGMUOZPTRRSRE-FMCGGJTJSA-N
XLogP4.27
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-chloro-N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]benzamide
CID 9174909
N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 6905700
N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 8518628
1-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 9071564
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide
CID 5137601
4-amino-N-[(Z)-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide
CID 9071256
N-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-fluorobenzamide
CID 9235281
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2635605
N'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 9179636
N'-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]oxamide
CID 2635604
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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide?
The IUPAC name of N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide (CID 9175162) is N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide?
The canonical SMILES for N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide is Cc1ccc(Cn2nc(C)c(/C=N\NC(=O)c3ccc(C)cc3)c2Cl)cc1.
What is the InChIKey of N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide?
The InChIKey is AWGMUOZPTRRSRE-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-14-4-8-17(9-5-14)13-26-20(22)19(16(3)25-26)12-23-24-21(27)18-10-6-15(2)7-11-18/h4-12H,13H2,1-3H3,(H,24,27)/b23-12-.
What are the key properties of N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide?
N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide has a molecular weight of 380.88 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 9175162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).