N-(4-chlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide

C11H9ClN4O3 — CID 690194

IUPACN-(4-chlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C11H9ClN4O3/c1-15-6-9(16(18)19)10(14-15)11(17)13-8-4-2-7(12)3-5-8/h2-6H,1H3,(H,13,17)
InChIKeyNDZGLBSMXINCHL-UHFFFAOYSA-N
MW280.67 g/mol
LogP2.23
Rot. Bonds3

About N-(4-chlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide

N-(4-chlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 690194) has the molecular formula C11H9ClN4O3 and a molecular weight of 280.67 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID690194
Molecular FormulaC11H9ClN4O3
Molecular Weight280.67 g/mol
Exact Mass280.04
IUPAC NameN-(4-chlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C11H9ClN4O3/c1-15-6-9(16(18)19)10(14-15)11(17)13-8-4-2-7(12)3-5-8/h2-6H,1H3,(H,13,17)
InChIKeyNDZGLBSMXINCHL-UHFFFAOYSA-N
XLogP2.23
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide (CID 690194) is N-(4-chlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc(Cl)cc2)n1.
What is the InChIKey of N-(4-chlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is NDZGLBSMXINCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O3/c1-15-6-9(16(18)19)10(14-15)11(17)13-8-4-2-7(12)3-5-8/h2-6H,1H3,(H,13,17).
What are the key properties of N-(4-chlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide?
N-(4-chlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 280.67 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 690194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).