1-[(4-chlorophenyl)methyl]-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-nitropyrazole-5-carboxamide

C18H12Cl3N5O3 — CID 39937337

IUPAC1-[(4-chlorophenyl)methyl]-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-nitropyrazole-5-carboxamide
SMILESO=C(N/N=C/c1cccc(Cl)c1Cl)c1cc([N+](=O)[O-])nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl3N5O3/c19-13-6-4-11(5-7-13)10-25-15(8-16(24-25)26(28)29)18(27)23-22-9-12-2-1-3-14(20)17(12)21/h1-9H,10H2,(H,23,27)/b22-9+
InChIKeyBOZUSZYOPLIBLP-LSFURLLWSA-N
MW452.69 g/mol
LogP4.56
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-nitropyrazole-5-carboxamide

1-[(4-chlorophenyl)methyl]-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-nitropyrazole-5-carboxamide (PubChem CID 39937337) has the molecular formula C18H12Cl3N5O3 and a molecular weight of 452.69 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-nitropyrazole-5-carboxamide
PubChem CID39937337
Molecular FormulaC18H12Cl3N5O3
Molecular Weight452.69 g/mol
Exact Mass451.00
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-nitropyrazole-5-carboxamide
SMILESO=C(N/N=C/c1cccc(Cl)c1Cl)c1cc([N+](=O)[O-])nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl3N5O3/c19-13-6-4-11(5-7-13)10-25-15(8-16(24-25)26(28)29)18(27)23-22-9-12-2-1-3-14(20)17(12)21/h1-9H,10H2,(H,23,27)/b22-9+
InChIKeyBOZUSZYOPLIBLP-LSFURLLWSA-N
XLogP4.56
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.69
LogP ≤ 54.56
H-Bond Donors ≤ 51
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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Related Compounds

1-benzyl-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide
CID 4070769
1-benzyl-N-(3,4-dichlorophenyl)-3-nitropyrazole-5-carboxamide
CID 22330338
N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
CID 135650678
1-[(3-chlorophenyl)methyl]-3-nitropyrazole-5-carboxylic acid
CID 53396775
3-chloro-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]benzamide
CID 5407459
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]acetamide
CID 6294643
4-chloro-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-2-hydroxybenzamide
CID 5333194
N-[(E)-(2,3-dichlorophenyl)methylideneamino]propanamide
CID 154646210
4-chloro-N-[2-[2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3496807
N-[(E)-(2,3-dichlorophenyl)methylideneamino]-2-[2-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanylacetamide
CID 171981130
N-[(2-chlorophenyl)methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]-3-methylimidazole-4-carboxamide
CID 2821345
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 7428711

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-nitropyrazole-5-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-nitropyrazole-5-carboxamide (CID 39937337) is 1-[(4-chlorophenyl)methyl]-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-nitropyrazole-5-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-nitropyrazole-5-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-nitropyrazole-5-carboxamide is O=C(N/N=C/c1cccc(Cl)c1Cl)c1cc([N+](=O)[O-])nn1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-nitropyrazole-5-carboxamide?
The InChIKey is BOZUSZYOPLIBLP-LSFURLLWSA-N. The full InChI is InChI=1S/C18H12Cl3N5O3/c19-13-6-4-11(5-7-13)10-25-15(8-16(24-25)26(28)29)18(27)23-22-9-12-2-1-3-14(20)17(12)21/h1-9H,10H2,(H,23,27)/b22-9+.
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-nitropyrazole-5-carboxamide?
1-[(4-chlorophenyl)methyl]-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-nitropyrazole-5-carboxamide has a molecular weight of 452.69 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-nitropyrazole-5-carboxamide is sourced from PubChem (CID 39937337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).