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

C11H8Cl2N4O3 — CID 920334

IUPACN-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C11H8Cl2N4O3/c1-16-10(9(5-14-16)17(19)20)11(18)15-8-4-6(12)2-3-7(8)13/h2-5H,1H3,(H,15,18)
InChIKeyKRBTXNUYQOCVIY-UHFFFAOYSA-N
MW315.12 g/mol
LogP2.89
Rot. Bonds3

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

N-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 920334) 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-5-carboxamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID920334
Molecular FormulaC11H8Cl2N4O3
Molecular Weight315.12 g/mol
Exact Mass314.00
IUPAC NameN-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C11H8Cl2N4O3/c1-16-10(9(5-14-16)17(19)20)11(18)15-8-4-6(12)2-3-7(8)13/h2-5H,1H3,(H,15,18)
InChIKeyKRBTXNUYQOCVIY-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-5-carboxamide?
The IUPAC name of N-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-5-carboxamide (CID 920334) is N-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-5-carboxamide is Cn1ncc([N+](=O)[O-])c1C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of N-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is KRBTXNUYQOCVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N4O3/c1-16-10(9(5-14-16)17(19)20)11(18)15-8-4-6(12)2-3-7(8)13/h2-5H,1H3,(H,15,18).
What are the key properties of N-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
N-(2,5-dichlorophenyl)-1-methyl-4-nitropyrazole-5-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-5-carboxamide is sourced from PubChem (CID 920334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).