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

C9H10F4N2O2 — CID 146559436

IUPAC1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(OCC(F)(F)C(F)F)n(C)n1
InChIInChI=1S/C9H10F4N2O2/c1-5(16)6-3-7(15(2)14-6)17-4-9(12,13)8(10)11/h3,8H,4H2,1-2H3
InChIKeyBIGKRTYVFVYZQK-UHFFFAOYSA-N
MW254.18 g/mol
LogP1.90
Rot. Bonds5

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

1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]ethanone (PubChem CID 146559436) has the molecular formula C9H10F4N2O2 and a molecular weight of 254.18 g/mol. Its IUPAC name is 1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]ethanone
PubChem CID146559436
Molecular FormulaC9H10F4N2O2
Molecular Weight254.18 g/mol
Exact Mass254.07
IUPAC Name1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(OCC(F)(F)C(F)F)n(C)n1
InChIInChI=1S/C9H10F4N2O2/c1-5(16)6-3-7(15(2)14-6)17-4-9(12,13)8(10)11/h3,8H,4H2,1-2H3
InChIKeyBIGKRTYVFVYZQK-UHFFFAOYSA-N
XLogP1.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.18
LogP ≤ 51.90
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]ethanone?
The IUPAC name of 1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]ethanone (CID 146559436) is 1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]ethanone is CC(=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]ethanone?
The InChIKey is BIGKRTYVFVYZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F4N2O2/c1-5(16)6-3-7(15(2)14-6)17-4-9(12,13)8(10)11/h3,8H,4H2,1-2H3.
What are the key properties of 1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]ethanone?
1-[1-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazol-3-yl]ethanone has a molecular weight of 254.18 g/mol, XLogP of 1.90, 5 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]ethanone is sourced from PubChem (CID 146559436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).