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

C14H12ClF3N4O4 — CID 1113750

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12ClF3N4O4/c1-7-12(15)13(14(16,17)18)20-21(7)6-11(23)19-8-3-9(22(24)25)5-10(4-8)26-2/h3-5H,6H2,1-2H3,(H,19,23)
InChIKeyMCTONIGJVVJMNG-UHFFFAOYSA-N
MW392.72 g/mol
LogP3.42
Rot. Bonds5

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide (PubChem CID 1113750) has the molecular formula C14H12ClF3N4O4 and a molecular weight of 392.72 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide
PubChem CID1113750
Molecular FormulaC14H12ClF3N4O4
Molecular Weight392.72 g/mol
Exact Mass392.05
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12ClF3N4O4/c1-7-12(15)13(14(16,17)18)20-21(7)6-11(23)19-8-3-9(22(24)25)5-10(4-8)26-2/h3-5H,6H2,1-2H3,(H,19,23)
InChIKeyMCTONIGJVVJMNG-UHFFFAOYSA-N
XLogP3.42
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.72
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide (CID 1113750) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide is COc1cc(NC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide?
The InChIKey is MCTONIGJVVJMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O4/c1-7-12(15)13(14(16,17)18)20-21(7)6-11(23)19-8-3-9(22(24)25)5-10(4-8)26-2/h3-5H,6H2,1-2H3,(H,19,23).
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide has a molecular weight of 392.72 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide is sourced from PubChem (CID 1113750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).