N-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide

C11H8Cl2N4O3 — CID 755366

IUPACN-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C11H8Cl2N4O3/c1-16-5-9(17(19)20)10(15-16)11(18)14-8-4-6(12)2-3-7(8)13/h2-5H,1H3,(H,14,18)
InChIKeyVJJAKRNGBUIQCP-UHFFFAOYSA-N
MW315.12 g/mol
LogP2.89
Rot. Bonds3

About N-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide

N-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 755366) has the molecular formula C11H8Cl2N4O3 and a molecular weight of 315.12 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID755366
Molecular FormulaC11H8Cl2N4O3
Molecular Weight315.12 g/mol
Exact Mass314.00
IUPAC NameN-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C11H8Cl2N4O3/c1-16-5-9(17(19)20)10(15-16)11(18)14-8-4-6(12)2-3-7(8)13/h2-5H,1H3,(H,14,18)
InChIKeyVJJAKRNGBUIQCP-UHFFFAOYSA-N
XLogP2.89
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 52.89
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-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide (CID 755366) is N-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Cl)ccc2Cl)n1.
What is the InChIKey of N-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is VJJAKRNGBUIQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N4O3/c1-16-5-9(17(19)20)10(15-16)11(18)14-8-4-6(12)2-3-7(8)13/h2-5H,1H3,(H,14,18).
What are the key properties of N-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide?
N-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 315.12 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 755366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).