3-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]propanenitrile

C7H7F2N3O — CID 66022713

IUPAC3-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]propanenitrile
SMILESN#CCCn1[nH]c(C(F)F)cc1=O
InChIInChI=1S/C7H7F2N3O/c8-7(9)5-4-6(13)12(11-5)3-1-2-10/h4,7,11H,1,3H2
InChIKeyPFBQIUZDPTZOGS-UHFFFAOYSA-N
MW187.15 g/mol
LogP1.03
Rot. Bonds3

About 3-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]propanenitrile

3-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]propanenitrile (PubChem CID 66022713) has the molecular formula C7H7F2N3O and a molecular weight of 187.15 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]propanenitrile
PubChem CID66022713
Molecular FormulaC7H7F2N3O
Molecular Weight187.15 g/mol
Exact Mass187.06
IUPAC Name3-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]propanenitrile
SMILESN#CCCn1[nH]c(C(F)F)cc1=O
InChIInChI=1S/C7H7F2N3O/c8-7(9)5-4-6(13)12(11-5)3-1-2-10/h4,7,11H,1,3H2
InChIKeyPFBQIUZDPTZOGS-UHFFFAOYSA-N
XLogP1.03
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]propanenitrile?
The IUPAC name of 3-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]propanenitrile (CID 66022713) is 3-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]propanenitrile.
What is the SMILES notation for 3-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]propanenitrile?
The canonical SMILES for 3-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]propanenitrile is N#CCCn1[nH]c(C(F)F)cc1=O.
What is the InChIKey of 3-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]propanenitrile?
The InChIKey is PFBQIUZDPTZOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2N3O/c8-7(9)5-4-6(13)12(11-5)3-1-2-10/h4,7,11H,1,3H2.
What are the key properties of 3-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]propanenitrile?
3-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]propanenitrile has a molecular weight of 187.15 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]propanenitrile is sourced from PubChem (CID 66022713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).