2-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]acetamide

C9H7F8N3O — CID 153322991

IUPAC2-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]acetamide
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1CC(N)=O
InChIInChI=1S/C9H7F8N3O/c1-20-3(2-4(18)21)5(8(12,13)14)6(19-20)7(10,11)9(15,16)17/h2H2,1H3,(H2,18,21)
InChIKeySSGQAPJSLPUXBH-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.12
Rot. Bonds3

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

2-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]acetamide (PubChem CID 153322991) has the molecular formula C9H7F8N3O and a molecular weight of 325.16 g/mol. Its IUPAC name is 2-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]acetamide
PubChem CID153322991
Molecular FormulaC9H7F8N3O
Molecular Weight325.16 g/mol
Exact Mass325.05
IUPAC Name2-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]acetamide
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1CC(N)=O
InChIInChI=1S/C9H7F8N3O/c1-20-3(2-4(18)21)5(8(12,13)14)6(19-20)7(10,11)9(15,16)17/h2H2,1H3,(H2,18,21)
InChIKeySSGQAPJSLPUXBH-UHFFFAOYSA-N
XLogP2.12
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]acetamide?
The IUPAC name of 2-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]acetamide (CID 153322991) is 2-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]acetamide?
The canonical SMILES for 2-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]acetamide is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1CC(N)=O.
What is the InChIKey of 2-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]acetamide?
The InChIKey is SSGQAPJSLPUXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F8N3O/c1-20-3(2-4(18)21)5(8(12,13)14)6(19-20)7(10,11)9(15,16)17/h2H2,1H3,(H2,18,21).
What are the key properties of 2-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]acetamide?
2-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]acetamide has a molecular weight of 325.16 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]acetamide is sourced from PubChem (CID 153322991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).