3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile

C8H6F3N3O — CID 3821372

IUPAC3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile
SMILESCn1ncc(C(=O)CC#N)c1C(F)(F)F
InChIInChI=1S/C8H6F3N3O/c1-14-7(8(9,10)11)5(4-13-14)6(15)2-3-12/h4H,2H2,1H3
InChIKeyOQCHMTIUZQPSHV-UHFFFAOYSA-N
MW217.15 g/mol
LogP1.54
Rot. Bonds2

About 3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile

3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile (PubChem CID 3821372) has the molecular formula C8H6F3N3O and a molecular weight of 217.15 g/mol. Its IUPAC name is 3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile
PubChem CID3821372
Molecular FormulaC8H6F3N3O
Molecular Weight217.15 g/mol
Exact Mass217.05
IUPAC Name3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile
SMILESCn1ncc(C(=O)CC#N)c1C(F)(F)F
InChIInChI=1S/C8H6F3N3O/c1-14-7(8(9,10)11)5(4-13-14)6(15)2-3-12/h4H,2H2,1H3
InChIKeyOQCHMTIUZQPSHV-UHFFFAOYSA-N
XLogP1.54
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile (CID 3821372) is 3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile is Cn1ncc(C(=O)CC#N)c1C(F)(F)F.
What is the InChIKey of 3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile?
The InChIKey is OQCHMTIUZQPSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O/c1-14-7(8(9,10)11)5(4-13-14)6(15)2-3-12/h4H,2H2,1H3.
What are the key properties of 3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile?
3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile has a molecular weight of 217.15 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile is sourced from PubChem (CID 3821372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).