3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile

C9H7F6N3O — CID 161477900

IUPAC3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile
SMILESCc1c(OC(F)(F)C(F)C(F)(F)F)nn(C)c1C#N
InChIInChI=1S/C9H7F6N3O/c1-4-5(3-16)18(2)17-6(4)19-9(14,15)7(10)8(11,12)13/h7H,1-2H3
InChIKeyUMXDDANCGKTODO-UHFFFAOYSA-N
MW287.16 g/mol
LogP2.47
Rot. Bonds3

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

3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile (PubChem CID 161477900) has the molecular formula C9H7F6N3O and a molecular weight of 287.16 g/mol. Its IUPAC name is 3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile
PubChem CID161477900
Molecular FormulaC9H7F6N3O
Molecular Weight287.16 g/mol
Exact Mass287.05
IUPAC Name3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile
SMILESCc1c(OC(F)(F)C(F)C(F)(F)F)nn(C)c1C#N
InChIInChI=1S/C9H7F6N3O/c1-4-5(3-16)18(2)17-6(4)19-9(14,15)7(10)8(11,12)13/h7H,1-2H3
InChIKeyUMXDDANCGKTODO-UHFFFAOYSA-N
XLogP2.47
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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 3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile?
The IUPAC name of 3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile (CID 161477900) is 3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile.
What is the SMILES notation for 3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile?
The canonical SMILES for 3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile is Cc1c(OC(F)(F)C(F)C(F)(F)F)nn(C)c1C#N.
What is the InChIKey of 3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile?
The InChIKey is UMXDDANCGKTODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6N3O/c1-4-5(3-16)18(2)17-6(4)19-9(14,15)7(10)8(11,12)13/h7H,1-2H3.
What are the key properties of 3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile?
3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile has a molecular weight of 287.16 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile is sourced from PubChem (CID 161477900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).