N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide

C13H8F6N4O3 — CID 1001250

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H8F6N4O3/c14-12(15,16)7-1-8(13(17,18)19)3-9(2-7)21-11(24)6-22-5-10(4-20-22)23(25)26/h1-5H,6H2,(H,21,24)
InChIKeyWIZGXVKCBLXBIF-UHFFFAOYSA-N
MW382.22 g/mol
LogP3.47
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 1001250) has the molecular formula C13H8F6N4O3 and a molecular weight of 382.22 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID1001250
Molecular FormulaC13H8F6N4O3
Molecular Weight382.22 g/mol
Exact Mass382.05
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H8F6N4O3/c14-12(15,16)7-1-8(13(17,18)19)3-9(2-7)21-11(24)6-22-5-10(4-20-22)23(25)26/h1-5H,6H2,(H,21,24)
InChIKeyWIZGXVKCBLXBIF-UHFFFAOYSA-N
XLogP3.47
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 53.47
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'}

Analyze N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)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 N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide (CID 1001250) is N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is WIZGXVKCBLXBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F6N4O3/c14-12(15,16)7-1-8(13(17,18)19)3-9(2-7)21-11(24)6-22-5-10(4-20-22)23(25)26/h1-5H,6H2,(H,21,24).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 382.22 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 1001250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).