4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-2-(5-fluoro-2-pyridinyl)-3-oxobutanenitrile

C15H13F3N4O — CID 71982356

IUPAC4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-2-(5-fluoro-2-pyridinyl)-3-oxobutanenitrile
SMILESCc1nn(C(F)F)c(C)c1CC(=O)C(C#N)c1ccc(F)cn1
InChIInChI=1S/C15H13F3N4O/c1-8-11(9(2)22(21-8)15(17)18)5-14(23)12(6-19)13-4-3-10(16)7-20-13/h3-4,7,12,15H,5H2,1-2H3
InChIKeyCKIHCBZVXHSZIP-UHFFFAOYSA-N
MW322.29 g/mol
LogP2.85
Rot. Bonds5

About 4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-2-(5-fluoro-2-pyridinyl)-3-oxobutanenitrile

4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-2-(5-fluoro-2-pyridinyl)-3-oxobutanenitrile (PubChem CID 71982356) has the molecular formula C15H13F3N4O and a molecular weight of 322.29 g/mol. Its IUPAC name is 4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-2-(5-fluoro-2-pyridinyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-2-(5-fluoro-2-pyridinyl)-3-oxobutanenitrile
PubChem CID71982356
Molecular FormulaC15H13F3N4O
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC Name4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-2-(5-fluoro-2-pyridinyl)-3-oxobutanenitrile
SMILESCc1nn(C(F)F)c(C)c1CC(=O)C(C#N)c1ccc(F)cn1
InChIInChI=1S/C15H13F3N4O/c1-8-11(9(2)22(21-8)15(17)18)5-14(23)12(6-19)13-4-3-10(16)7-20-13/h3-4,7,12,15H,5H2,1-2H3
InChIKeyCKIHCBZVXHSZIP-UHFFFAOYSA-N
XLogP2.85
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-2-(5-fluoro-2-pyridinyl)-3-oxobutanenitrile?
The IUPAC name of 4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-2-(5-fluoro-2-pyridinyl)-3-oxobutanenitrile (CID 71982356) is 4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-2-(5-fluoro-2-pyridinyl)-3-oxobutanenitrile.
What is the SMILES notation for 4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-2-(5-fluoro-2-pyridinyl)-3-oxobutanenitrile?
The canonical SMILES for 4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-2-(5-fluoro-2-pyridinyl)-3-oxobutanenitrile is Cc1nn(C(F)F)c(C)c1CC(=O)C(C#N)c1ccc(F)cn1.
What is the InChIKey of 4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-2-(5-fluoro-2-pyridinyl)-3-oxobutanenitrile?
The InChIKey is CKIHCBZVXHSZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O/c1-8-11(9(2)22(21-8)15(17)18)5-14(23)12(6-19)13-4-3-10(16)7-20-13/h3-4,7,12,15H,5H2,1-2H3.
What are the key properties of 4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-2-(5-fluoro-2-pyridinyl)-3-oxobutanenitrile?
4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-2-(5-fluoro-2-pyridinyl)-3-oxobutanenitrile has a molecular weight of 322.29 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-2-(5-fluoro-2-pyridinyl)-3-oxobutanenitrile is sourced from PubChem (CID 71982356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).