1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide

C16H11Cl2N5O3S — CID 19577381

IUPAC1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccn(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H11Cl2N5O3S/c17-11-2-1-10(13(18)7-11)9-22-6-5-14(21-22)16(24)20-19-8-12-3-4-15(27-12)23(25)26/h1-8H,9H2,(H,20,24)/b19-8+
InChIKeyQSJSOBGKQNPUQO-UFWORHAWSA-N
MW424.27 g/mol
LogP3.97
Rot. Bonds6

About 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide

1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 19577381) has the molecular formula C16H11Cl2N5O3S and a molecular weight of 424.27 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide
PubChem CID19577381
Molecular FormulaC16H11Cl2N5O3S
Molecular Weight424.27 g/mol
Exact Mass423.00
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccn(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H11Cl2N5O3S/c17-11-2-1-10(13(18)7-11)9-22-6-5-14(21-22)16(24)20-19-8-12-3-4-15(27-12)23(25)26/h1-8H,9H2,(H,20,24)/b19-8+
InChIKeyQSJSOBGKQNPUQO-UFWORHAWSA-N
XLogP3.97
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.27
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,4-dichlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide
CID 135411501
N-[(Z)-(4-butoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide
CID 51388939
1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 135411633
1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 135411642
N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 136858172
N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]pyridine-2-carboxamide
CID 5334616
N-[(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide
CID 4061034
4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44593523
2-[3-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500207
1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 3584392
4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6246125
4-hydroxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 789061

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide (CID 19577381) is 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide is O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccn(Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is QSJSOBGKQNPUQO-UFWORHAWSA-N. The full InChI is InChI=1S/C16H11Cl2N5O3S/c17-11-2-1-10(13(18)7-11)9-22-6-5-14(21-22)16(24)20-19-8-12-3-4-15(27-12)23(25)26/h1-8H,9H2,(H,20,24)/b19-8+.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide?
1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 424.27 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 19577381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).