5-(3-chloroanilino)-3-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide

C17H13ClN6O3 — CID 86701911

IUPAC5-(3-chloroanilino)-3-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(/N=C/c2ccc([N+](=O)[O-])cc2)n[nH]c1Nc1cccc(Cl)c1
InChIInChI=1S/C17H13ClN6O3/c18-11-2-1-3-12(8-11)21-17-14(15(19)25)16(22-23-17)20-9-10-4-6-13(7-5-10)24(26)27/h1-9H,(H2,19,25)(H2,21,22,23)/b20-9+
InChIKeyFLOWGKBNUXOFCS-AWQFTUOYSA-N
MW384.78 g/mol
LogP3.56
Rot. Bonds6

About 5-(3-chloroanilino)-3-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide

5-(3-chloroanilino)-3-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide (PubChem CID 86701911) has the molecular formula C17H13ClN6O3 and a molecular weight of 384.78 g/mol. Its IUPAC name is 5-(3-chloroanilino)-3-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-chloroanilino)-3-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide
PubChem CID86701911
Molecular FormulaC17H13ClN6O3
Molecular Weight384.78 g/mol
Exact Mass384.07
IUPAC Name5-(3-chloroanilino)-3-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(/N=C/c2ccc([N+](=O)[O-])cc2)n[nH]c1Nc1cccc(Cl)c1
InChIInChI=1S/C17H13ClN6O3/c18-11-2-1-3-12(8-11)21-17-14(15(19)25)16(22-23-17)20-9-10-4-6-13(7-5-10)24(26)27/h1-9H,(H2,19,25)(H2,21,22,23)/b20-9+
InChIKeyFLOWGKBNUXOFCS-AWQFTUOYSA-N
XLogP3.56
TPSA139.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.78
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)-3-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(3-chloroanilino)-3-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide (CID 86701911) is 5-(3-chloroanilino)-3-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(3-chloroanilino)-3-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(3-chloroanilino)-3-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide is NC(=O)c1c(/N=C/c2ccc([N+](=O)[O-])cc2)n[nH]c1Nc1cccc(Cl)c1.
What is the InChIKey of 5-(3-chloroanilino)-3-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
The InChIKey is FLOWGKBNUXOFCS-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H13ClN6O3/c18-11-2-1-3-12(8-11)21-17-14(15(19)25)16(22-23-17)20-9-10-4-6-13(7-5-10)24(26)27/h1-9H,(H2,19,25)(H2,21,22,23)/b20-9+.
What are the key properties of 5-(3-chloroanilino)-3-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
5-(3-chloroanilino)-3-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide has a molecular weight of 384.78 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-3-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 86701911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).