N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide

C14H13F3N4O4 — CID 86998058

IUPACN-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCc1cc(NC(=O)COCC(F)(F)F)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H13F3N4O4/c1-9-6-12(18-13(22)7-25-8-14(15,16)17)20(19-9)10-2-4-11(5-3-10)21(23)24/h2-6H,7-8H2,1H3,(H,18,22)
InChIKeyGKZAIDABMFUEEC-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.61
Rot. Bonds6

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

N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 86998058) has the molecular formula C14H13F3N4O4 and a molecular weight of 358.28 g/mol. Its IUPAC name is N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID86998058
Molecular FormulaC14H13F3N4O4
Molecular Weight358.28 g/mol
Exact Mass358.09
IUPAC NameN-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCc1cc(NC(=O)COCC(F)(F)F)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H13F3N4O4/c1-9-6-12(18-13(22)7-25-8-14(15,16)17)20(19-9)10-2-4-11(5-3-10)21(23)24/h2-6H,7-8H2,1H3,(H,18,22)
InChIKeyGKZAIDABMFUEEC-UHFFFAOYSA-N
XLogP2.61
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.61
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 N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide (CID 86998058) is N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide is Cc1cc(NC(=O)COCC(F)(F)F)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is GKZAIDABMFUEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O4/c1-9-6-12(18-13(22)7-25-8-14(15,16)17)20(19-9)10-2-4-11(5-3-10)21(23)24/h2-6H,7-8H2,1H3,(H,18,22).
What are the key properties of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 358.28 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 86998058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).