3-[1-(2,2-difluoropropyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile

C14H10F5N3O — CID 167329129

IUPAC3-[1-(2,2-difluoropropyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile
SMILESCC(F)(F)Cn1ccc(-c2cc(C#N)cc(C(F)(F)F)c2O)n1
InChIInChI=1S/C14H10F5N3O/c1-13(15,16)7-22-3-2-11(21-22)9-4-8(6-20)5-10(12(9)23)14(17,18)19/h2-5,23H,7H2,1H3
InChIKeyQRKAEWPFXYGEEM-UHFFFAOYSA-N
MW331.24 g/mol
LogP3.80
Rot. Bonds3

About 3-[1-(2,2-difluoropropyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile

3-[1-(2,2-difluoropropyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile (PubChem CID 167329129) has the molecular formula C14H10F5N3O and a molecular weight of 331.24 g/mol. Its IUPAC name is 3-[1-(2,2-difluoropropyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[1-(2,2-difluoropropyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile
PubChem CID167329129
Molecular FormulaC14H10F5N3O
Molecular Weight331.24 g/mol
Exact Mass331.07
IUPAC Name3-[1-(2,2-difluoropropyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile
SMILESCC(F)(F)Cn1ccc(-c2cc(C#N)cc(C(F)(F)F)c2O)n1
InChIInChI=1S/C14H10F5N3O/c1-13(15,16)7-22-3-2-11(21-22)9-4-8(6-20)5-10(12(9)23)14(17,18)19/h2-5,23H,7H2,1H3
InChIKeyQRKAEWPFXYGEEM-UHFFFAOYSA-N
XLogP3.80
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-difluoropropyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[1-(2,2-difluoropropyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile (CID 167329129) is 3-[1-(2,2-difluoropropyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[1-(2,2-difluoropropyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[1-(2,2-difluoropropyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile is CC(F)(F)Cn1ccc(-c2cc(C#N)cc(C(F)(F)F)c2O)n1.
What is the InChIKey of 3-[1-(2,2-difluoropropyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile?
The InChIKey is QRKAEWPFXYGEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5N3O/c1-13(15,16)7-22-3-2-11(21-22)9-4-8(6-20)5-10(12(9)23)14(17,18)19/h2-5,23H,7H2,1H3.
What are the key properties of 3-[1-(2,2-difluoropropyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile?
3-[1-(2,2-difluoropropyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile has a molecular weight of 331.24 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-difluoropropyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 167329129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).