5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3-dimethylpyrazole-4-carbonitrile

C9H7F6N3O — CID 102722157

IUPAC5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(OC(C(F)(F)F)C(F)(F)F)c1C#N
InChIInChI=1S/C9H7F6N3O/c1-4-5(3-16)6(18(2)17-4)19-7(8(10,11)12)9(13,14)15/h7H,1-2H3
InChIKeyQSUUWBWBKWRXJY-UHFFFAOYSA-N
MW287.16 g/mol
LogP2.47
Rot. Bonds2

About 5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3-dimethylpyrazole-4-carbonitrile

5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 102722157) has the molecular formula C9H7F6N3O and a molecular weight of 287.16 g/mol. Its IUPAC name is 5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID102722157
Molecular FormulaC9H7F6N3O
Molecular Weight287.16 g/mol
Exact Mass287.05
IUPAC Name5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(OC(C(F)(F)F)C(F)(F)F)c1C#N
InChIInChI=1S/C9H7F6N3O/c1-4-5(3-16)6(18(2)17-4)19-7(8(10,11)12)9(13,14)15/h7H,1-2H3
InChIKeyQSUUWBWBKWRXJY-UHFFFAOYSA-N
XLogP2.47
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3-dimethylpyrazole-4-carbonitrile (CID 102722157) is 5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(OC(C(F)(F)F)C(F)(F)F)c1C#N.
What is the InChIKey of 5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is QSUUWBWBKWRXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6N3O/c1-4-5(3-16)6(18(2)17-4)19-7(8(10,11)12)9(13,14)15/h7H,1-2H3.
What are the key properties of 5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3-dimethylpyrazole-4-carbonitrile?
5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 287.16 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 102722157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).