1-benzyl-N-(3,4-dichlorophenyl)-3-nitropyrazole-5-carboxamide

C17H12Cl2N4O3 — CID 22330338

IUPAC1-benzyl-N-(3,4-dichlorophenyl)-3-nitropyrazole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)c1cc([N+](=O)[O-])nn1Cc1ccccc1
InChIInChI=1S/C17H12Cl2N4O3/c18-13-7-6-12(8-14(13)19)20-17(24)15-9-16(23(25)26)21-22(15)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,20,24)
InChIKeyGHFJMRBGGQLLPO-UHFFFAOYSA-N
MW391.21 g/mol
LogP4.40
Rot. Bonds5

About 1-benzyl-N-(3,4-dichlorophenyl)-3-nitropyrazole-5-carboxamide

1-benzyl-N-(3,4-dichlorophenyl)-3-nitropyrazole-5-carboxamide (PubChem CID 22330338) has the molecular formula C17H12Cl2N4O3 and a molecular weight of 391.21 g/mol. Its IUPAC name is 1-benzyl-N-(3,4-dichlorophenyl)-3-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(3,4-dichlorophenyl)-3-nitropyrazole-5-carboxamide
PubChem CID22330338
Molecular FormulaC17H12Cl2N4O3
Molecular Weight391.21 g/mol
Exact Mass390.03
IUPAC Name1-benzyl-N-(3,4-dichlorophenyl)-3-nitropyrazole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)c1cc([N+](=O)[O-])nn1Cc1ccccc1
InChIInChI=1S/C17H12Cl2N4O3/c18-13-7-6-12(8-14(13)19)20-17(24)15-9-16(23(25)26)21-22(15)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,20,24)
InChIKeyGHFJMRBGGQLLPO-UHFFFAOYSA-N
XLogP4.40
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-chlorophenyl)methyl]-3-nitropyrazole-5-carboxylic acid
CID 53396775
methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 1282948
1-[(4-chlorophenyl)methyl]-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-nitropyrazole-5-carboxamide
CID 39937337
1-benzyl-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide
CID 4070769
1-benzyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-nitropyrazole-5-carboxamide
CID 1012136
ethyl 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate
CID 2988319
1-[(4-methylphenyl)methyl]-3-nitropyrazole-5-carboxylic acid
CID 840107
1-benzyl-N-(3-nitrophenyl)-6-oxopyridazine-3-carboxamide
CID 42161871
1-benzyl-N-(4-fluoro-3-nitrophenyl)-6-oxopyridazine-3-carboxamide
CID 42161885
4-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]butanoic acid
CID 70896362
1-N-benzyl-3-N-(3,4-dichlorophenyl)benzene-1,3-dicarboxamide
CID 109054182
N-(4-acetamidophenyl)-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
CID 4865570

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(3,4-dichlorophenyl)-3-nitropyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-N-(3,4-dichlorophenyl)-3-nitropyrazole-5-carboxamide (CID 22330338) is 1-benzyl-N-(3,4-dichlorophenyl)-3-nitropyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-(3,4-dichlorophenyl)-3-nitropyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-N-(3,4-dichlorophenyl)-3-nitropyrazole-5-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)c1cc([N+](=O)[O-])nn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-(3,4-dichlorophenyl)-3-nitropyrazole-5-carboxamide?
The InChIKey is GHFJMRBGGQLLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O3/c18-13-7-6-12(8-14(13)19)20-17(24)15-9-16(23(25)26)21-22(15)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,20,24).
What are the key properties of 1-benzyl-N-(3,4-dichlorophenyl)-3-nitropyrazole-5-carboxamide?
1-benzyl-N-(3,4-dichlorophenyl)-3-nitropyrazole-5-carboxamide has a molecular weight of 391.21 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(3,4-dichlorophenyl)-3-nitropyrazole-5-carboxamide is sourced from PubChem (CID 22330338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).