1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]propan-1-one

C10H12F4N2O2 — CID 137413488

IUPAC1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]propan-1-one
SMILESCCC(=O)c1cc(OCC(F)(F)C(F)F)n(C)n1
InChIInChI=1S/C10H12F4N2O2/c1-3-7(17)6-4-8(16(2)15-6)18-5-10(13,14)9(11)12/h4,9H,3,5H2,1-2H3
InChIKeyWLRHXVCHPDCYKF-UHFFFAOYSA-N
MW268.21 g/mol
LogP2.29
Rot. Bonds6

About 1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]propan-1-one

1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]propan-1-one (PubChem CID 137413488) has the molecular formula C10H12F4N2O2 and a molecular weight of 268.21 g/mol. Its IUPAC name is 1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]propan-1-one
PubChem CID137413488
Molecular FormulaC10H12F4N2O2
Molecular Weight268.21 g/mol
Exact Mass268.08
IUPAC Name1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]propan-1-one
SMILESCCC(=O)c1cc(OCC(F)(F)C(F)F)n(C)n1
InChIInChI=1S/C10H12F4N2O2/c1-3-7(17)6-4-8(16(2)15-6)18-5-10(13,14)9(11)12/h4,9H,3,5H2,1-2H3
InChIKeyWLRHXVCHPDCYKF-UHFFFAOYSA-N
XLogP2.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.21
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]propan-1-one?
The IUPAC name of 1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]propan-1-one (CID 137413488) is 1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]propan-1-one?
The canonical SMILES for 1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]propan-1-one is CCC(=O)c1cc(OCC(F)(F)C(F)F)n(C)n1.
What is the InChIKey of 1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]propan-1-one?
The InChIKey is WLRHXVCHPDCYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F4N2O2/c1-3-7(17)6-4-8(16(2)15-6)18-5-10(13,14)9(11)12/h4,9H,3,5H2,1-2H3.
What are the key properties of 1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]propan-1-one?
1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]propan-1-one has a molecular weight of 268.21 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]propan-1-one is sourced from PubChem (CID 137413488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).