1-[2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-2,3-dihydrothiophen-5-yl]octan-1-one

C18H26F2N2OS — CID 162553957

IUPAC1-[2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-2,3-dihydrothiophen-5-yl]octan-1-one
SMILESCCCCCCCC(=O)C1=CCC(c2cc(C(C)(F)F)n(C)n2)S1
InChIInChI=1S/C18H26F2N2OS/c1-4-5-6-7-8-9-14(23)16-11-10-15(24-16)13-12-17(18(2,19)20)22(3)21-13/h11-12,15H,4-10H2,1-3H3
InChIKeyVPPMJSNWKLLDKZ-UHFFFAOYSA-N
MW356.48 g/mol
LogP5.52
Rot. Bonds9

About 1-[2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-2,3-dihydrothiophen-5-yl]octan-1-one

1-[2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-2,3-dihydrothiophen-5-yl]octan-1-one (PubChem CID 162553957) has the molecular formula C18H26F2N2OS and a molecular weight of 356.48 g/mol. Its IUPAC name is 1-[2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-2,3-dihydrothiophen-5-yl]octan-1-one.

Molecular Properties

Compound Name1-[2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-2,3-dihydrothiophen-5-yl]octan-1-one
PubChem CID162553957
Molecular FormulaC18H26F2N2OS
Molecular Weight356.48 g/mol
Exact Mass356.17
IUPAC Name1-[2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-2,3-dihydrothiophen-5-yl]octan-1-one
SMILESCCCCCCCC(=O)C1=CCC(c2cc(C(C)(F)F)n(C)n2)S1
InChIInChI=1S/C18H26F2N2OS/c1-4-5-6-7-8-9-14(23)16-11-10-15(24-16)13-12-17(18(2,19)20)22(3)21-13/h11-12,15H,4-10H2,1-3H3
InChIKeyVPPMJSNWKLLDKZ-UHFFFAOYSA-N
XLogP5.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.48
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-2,3-dihydrothiophen-5-yl]octan-1-one?
The IUPAC name of 1-[2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-2,3-dihydrothiophen-5-yl]octan-1-one (CID 162553957) is 1-[2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-2,3-dihydrothiophen-5-yl]octan-1-one.
What is the SMILES notation for 1-[2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-2,3-dihydrothiophen-5-yl]octan-1-one?
The canonical SMILES for 1-[2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-2,3-dihydrothiophen-5-yl]octan-1-one is CCCCCCCC(=O)C1=CCC(c2cc(C(C)(F)F)n(C)n2)S1.
What is the InChIKey of 1-[2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-2,3-dihydrothiophen-5-yl]octan-1-one?
The InChIKey is VPPMJSNWKLLDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N2OS/c1-4-5-6-7-8-9-14(23)16-11-10-15(24-16)13-12-17(18(2,19)20)22(3)21-13/h11-12,15H,4-10H2,1-3H3.
What are the key properties of 1-[2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-2,3-dihydrothiophen-5-yl]octan-1-one?
1-[2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-2,3-dihydrothiophen-5-yl]octan-1-one has a molecular weight of 356.48 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-2,3-dihydrothiophen-5-yl]octan-1-one is sourced from PubChem (CID 162553957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).