N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide

C16H14ClN7O3 — CID 6884361

IUPACN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN7O3/c1-10-12(15(17)23(20-10)11-6-4-3-5-7-11)8-18-19-16(25)14-13(24(26)27)9-22(2)21-14/h3-9H,1-2H3,(H,19,25)/b18-8+
InChIKeyYNZIGSOKAWOTEO-QGMBQPNBSA-N
MW387.79 g/mol
LogP2.24
Rot. Bonds5

About N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide

N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 6884361) has the molecular formula C16H14ClN7O3 and a molecular weight of 387.79 g/mol. Its IUPAC name is N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID6884361
Molecular FormulaC16H14ClN7O3
Molecular Weight387.79 g/mol
Exact Mass387.08
IUPAC NameN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN7O3/c1-10-12(15(17)23(20-10)11-6-4-3-5-7-11)8-18-19-16(25)14-13(24(26)27)9-22(2)21-14/h3-9H,1-2H3,(H,19,25)/b18-8+
InChIKeyYNZIGSOKAWOTEO-QGMBQPNBSA-N
XLogP2.24
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 9014963
2-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 1079704
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-methylpyrazole-3-carboxamide
CID 920272
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 1240252
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]quinoline-2-carboxamide
CID 2401258
4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 6871391
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 2715146
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 920401
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9025931
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-indole-3-carboxamide
CID 8901554
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 6070242
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]cyclopropanecarboxamide
CID 6907935

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide (CID 6884361) is N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide is Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1nn(C)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is YNZIGSOKAWOTEO-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H14ClN7O3/c1-10-12(15(17)23(20-10)11-6-4-3-5-7-11)8-18-19-16(25)14-13(24(26)27)9-22(2)21-14/h3-9H,1-2H3,(H,19,25)/b18-8+.
What are the key properties of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide?
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 387.79 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 6884361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).