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

C13H10ClF3N4O3 — CID 3104802

IUPACN-(2-chloro-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H10ClF3N4O3/c1-7-4-11(13(15,16)17)19-20(7)6-12(22)18-10-3-2-8(21(23)24)5-9(10)14/h2-5H,6H2,1H3,(H,18,22)
InChIKeyQFDISVONWCWZRL-UHFFFAOYSA-N
MW362.70 g/mol
LogP3.41
Rot. Bonds4

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

N-(2-chloro-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 3104802) has the molecular formula C13H10ClF3N4O3 and a molecular weight of 362.70 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID3104802
Molecular FormulaC13H10ClF3N4O3
Molecular Weight362.70 g/mol
Exact Mass362.04
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H10ClF3N4O3/c1-7-4-11(13(15,16)17)19-20(7)6-12(22)18-10-3-2-8(21(23)24)5-9(10)14/h2-5H,6H2,1H3,(H,18,22)
InChIKeyQFDISVONWCWZRL-UHFFFAOYSA-N
XLogP3.41
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.70
LogP ≤ 53.41
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-chloro-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 3104802) is N-(2-chloro-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is Cc1cc(C(F)(F)F)nn1CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is QFDISVONWCWZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O3/c1-7-4-11(13(15,16)17)19-20(7)6-12(22)18-10-3-2-8(21(23)24)5-9(10)14/h2-5H,6H2,1H3,(H,18,22).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-(2-chloro-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 362.70 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 3104802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).