1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone

C15H13F7N2O2 — CID 2845031

IUPAC1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone
SMILESCC1=NN(C(=O)Cc2ccccc2)C(O)(C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C15H13F7N2O2/c1-9-8-12(26,13(16,17)14(18,19)15(20,21)22)24(23-9)11(25)7-10-5-3-2-4-6-10/h2-6,26H,7-8H2,1H3
InChIKeyQSTPDXFTZFCCFH-UHFFFAOYSA-N
MW386.27 g/mol
LogP3.36
Rot. Bonds4

About 1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone

1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone (PubChem CID 2845031) has the molecular formula C15H13F7N2O2 and a molecular weight of 386.27 g/mol. Its IUPAC name is 1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone
PubChem CID2845031
Molecular FormulaC15H13F7N2O2
Molecular Weight386.27 g/mol
Exact Mass386.09
IUPAC Name1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone
SMILESCC1=NN(C(=O)Cc2ccccc2)C(O)(C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C15H13F7N2O2/c1-9-8-12(26,13(16,17)14(18,19)15(20,21)22)24(23-9)11(25)7-10-5-3-2-4-6-10/h2-6,26H,7-8H2,1H3
InChIKeyQSTPDXFTZFCCFH-UHFFFAOYSA-N
XLogP3.36
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone (CID 2845031) is 1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone is CC1=NN(C(=O)Cc2ccccc2)C(O)(C(F)(F)C(F)(F)C(F)(F)F)C1.
What is the InChIKey of 1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone?
The InChIKey is QSTPDXFTZFCCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F7N2O2/c1-9-8-12(26,13(16,17)14(18,19)15(20,21)22)24(23-9)11(25)7-10-5-3-2-4-6-10/h2-6,26H,7-8H2,1H3.
What are the key properties of 1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone?
1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone has a molecular weight of 386.27 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-phenylethanone is sourced from PubChem (CID 2845031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).