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

C17H12ClN5O3 — CID 5342962

IUPAC3-(4-chlorophenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C17H12ClN5O3/c18-13-5-3-12(4-6-13)15-9-16(21-20-15)17(24)22-19-10-11-1-7-14(8-2-11)23(25)26/h1-10H,(H,20,21)(H,22,24)/b19-10+
InChIKeyWBIVXGAHZOSTHY-VXLYETTFSA-N
MW369.77 g/mol
LogP3.40
Rot. Bonds5

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

3-(4-chlorophenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 5342962) has the molecular formula C17H12ClN5O3 and a molecular weight of 369.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID5342962
Molecular FormulaC17H12ClN5O3
Molecular Weight369.77 g/mol
Exact Mass369.06
IUPAC Name3-(4-chlorophenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C17H12ClN5O3/c18-13-5-3-12(4-6-13)15-9-16(21-20-15)17(24)22-19-10-11-1-7-14(8-2-11)23(25)26/h1-10H,(H,20,21)(H,22,24)/b19-10+
InChIKeyWBIVXGAHZOSTHY-VXLYETTFSA-N
XLogP3.40
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.77
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(4-chlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 6862320
3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1128544
N-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 870115
3-(3,4-dimethylphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3305261
3-(4-chlorophenyl)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6091820
N-[(E)-(4-nitrophenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6889041
3-(3-methoxyphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1185193
3-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide
CID 1184953
3-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6866068
3-(4-chlorophenyl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6891280
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 6043949
N-[(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 4234086

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 5342962) is 3-(4-chlorophenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is WBIVXGAHZOSTHY-VXLYETTFSA-N. The full InChI is InChI=1S/C17H12ClN5O3/c18-13-5-3-12(4-6-13)15-9-16(21-20-15)17(24)22-19-10-11-1-7-14(8-2-11)23(25)26/h1-10H,(H,20,21)(H,22,24)/b19-10+.
What are the key properties of 3-(4-chlorophenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(4-chlorophenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 369.77 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 5342962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).