N-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

C18H15ClN4O — CID 870115

IUPACN-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NN=Cc3ccc(Cl)cc3)[nH]n2)cc1
InChIInChI=1S/C18H15ClN4O/c1-12-2-6-14(7-3-12)16-10-17(22-21-16)18(24)23-20-11-13-4-8-15(19)9-5-13/h2-11H,1H3,(H,21,22)(H,23,24)
InChIKeyACADWCXAVWOLJO-UHFFFAOYSA-N
MW338.80 g/mol
LogP3.80
Rot. Bonds4

About N-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

N-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 870115) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
PubChem CID870115
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC NameN-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NN=Cc3ccc(Cl)cc3)[nH]n2)cc1
InChIInChI=1S/C18H15ClN4O/c1-12-2-6-14(7-3-12)16-10-17(22-21-16)18(24)23-20-11-13-4-8-15(19)9-5-13/h2-11H,1H3,(H,21,22)(H,23,24)
InChIKeyACADWCXAVWOLJO-UHFFFAOYSA-N
XLogP3.80
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 136861796
3-(4-chlorophenyl)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6091820
3-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide
CID 1184953
3-(4-chlorophenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5342962
3-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6866068
3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5076714
3-(4-chlorophenyl)-N-[(2-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3595783
3-(4-chlorophenyl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6891280
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 135777345
3-(4-chlorophenyl)-N-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 45030405
N-[(E)-(4-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6867328
N-[(E)-(3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 6863255

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide (CID 870115) is N-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)NN=Cc3ccc(Cl)cc3)[nH]n2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is ACADWCXAVWOLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O/c1-12-2-6-14(7-3-12)16-10-17(22-21-16)18(24)23-20-11-13-4-8-15(19)9-5-13/h2-11H,1H3,(H,21,22)(H,23,24).
What are the key properties of N-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide?
N-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 338.80 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 870115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).