2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide

C12H13F2N7O5 — CID 19281881

IUPAC2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)NCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H13F2N7O5/c1-7-11(21(25)26)10(12(13)14)17-19(7)6-9(22)15-2-3-18-5-8(4-16-18)20(23)24/h4-5,12H,2-3,6H2,1H3,(H,15,22)
InChIKeyVJMJQEJBSUZMFK-UHFFFAOYSA-N
MW373.28 g/mol
LogP0.96
Rot. Bonds8

About 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide

2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide (PubChem CID 19281881) has the molecular formula C12H13F2N7O5 and a molecular weight of 373.28 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide
PubChem CID19281881
Molecular FormulaC12H13F2N7O5
Molecular Weight373.28 g/mol
Exact Mass373.09
IUPAC Name2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)NCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H13F2N7O5/c1-7-11(21(25)26)10(12(13)14)17-19(7)6-9(22)15-2-3-18-5-8(4-16-18)20(23)24/h4-5,12H,2-3,6H2,1H3,(H,15,22)
InChIKeyVJMJQEJBSUZMFK-UHFFFAOYSA-N
XLogP0.96
TPSA151.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide?
The IUPAC name of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide (CID 19281881) is 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide is Cc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)NCCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide?
The InChIKey is VJMJQEJBSUZMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N7O5/c1-7-11(21(25)26)10(12(13)14)17-19(7)6-9(22)15-2-3-18-5-8(4-16-18)20(23)24/h4-5,12H,2-3,6H2,1H3,(H,15,22).
What are the key properties of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide?
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide has a molecular weight of 373.28 g/mol, XLogP of 0.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide is sourced from PubChem (CID 19281881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).