N-[2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-5-nitrophenyl]acetamide

C13H11F3N4O3 — CID 2795923

IUPACN-[2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-5-nitrophenyl]acetamide
SMILESCC(=O)Nc1cc([N+](=O)[O-])ccc1-n1cc(C)c(C(F)(F)F)n1
InChIInChI=1S/C13H11F3N4O3/c1-7-6-19(18-12(7)13(14,15)16)11-4-3-9(20(22)23)5-10(11)17-8(2)21/h3-6H,1-2H3,(H,17,21)
InChIKeyGLHKGJKSJODPQN-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.07
Rot. Bonds3

About N-[2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-5-nitrophenyl]acetamide

N-[2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-5-nitrophenyl]acetamide (PubChem CID 2795923) has the molecular formula C13H11F3N4O3 and a molecular weight of 328.25 g/mol. Its IUPAC name is N-[2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-5-nitrophenyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-5-nitrophenyl]acetamide
PubChem CID2795923
Molecular FormulaC13H11F3N4O3
Molecular Weight328.25 g/mol
Exact Mass328.08
IUPAC NameN-[2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-5-nitrophenyl]acetamide
SMILESCC(=O)Nc1cc([N+](=O)[O-])ccc1-n1cc(C)c(C(F)(F)F)n1
InChIInChI=1S/C13H11F3N4O3/c1-7-6-19(18-12(7)13(14,15)16)11-4-3-9(20(22)23)5-10(11)17-8(2)21/h3-6H,1-2H3,(H,17,21)
InChIKeyGLHKGJKSJODPQN-UHFFFAOYSA-N
XLogP3.07
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.07
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-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-5-nitrophenyl]acetamide?
The IUPAC name of N-[2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-5-nitrophenyl]acetamide (CID 2795923) is N-[2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-5-nitrophenyl]acetamide.
What is the SMILES notation for N-[2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-5-nitrophenyl]acetamide?
The canonical SMILES for N-[2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-5-nitrophenyl]acetamide is CC(=O)Nc1cc([N+](=O)[O-])ccc1-n1cc(C)c(C(F)(F)F)n1.
What is the InChIKey of N-[2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-5-nitrophenyl]acetamide?
The InChIKey is GLHKGJKSJODPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O3/c1-7-6-19(18-12(7)13(14,15)16)11-4-3-9(20(22)23)5-10(11)17-8(2)21/h3-6H,1-2H3,(H,17,21).
What are the key properties of N-[2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-5-nitrophenyl]acetamide?
N-[2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-5-nitrophenyl]acetamide has a molecular weight of 328.25 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-5-nitrophenyl]acetamide is sourced from PubChem (CID 2795923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).