3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carbonitrile

C10H6F3N5O — CID 118008467

IUPAC3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carbonitrile
SMILESCOc1nn(-c2cnc(C(F)(F)F)nc2)cc1C#N
InChIInChI=1S/C10H6F3N5O/c1-19-8-6(2-14)5-18(17-8)7-3-15-9(16-4-7)10(11,12)13/h3-5H,1H3
InChIKeyLSLXHDMORCVRIV-UHFFFAOYSA-N
MW269.19 g/mol
LogP1.56
Rot. Bonds2

About 3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carbonitrile

3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carbonitrile (PubChem CID 118008467) has the molecular formula C10H6F3N5O and a molecular weight of 269.19 g/mol. Its IUPAC name is 3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carbonitrile
PubChem CID118008467
Molecular FormulaC10H6F3N5O
Molecular Weight269.19 g/mol
Exact Mass269.05
IUPAC Name3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carbonitrile
SMILESCOc1nn(-c2cnc(C(F)(F)F)nc2)cc1C#N
InChIInChI=1S/C10H6F3N5O/c1-19-8-6(2-14)5-18(17-8)7-3-15-9(16-4-7)10(11,12)13/h3-5H,1H3
InChIKeyLSLXHDMORCVRIV-UHFFFAOYSA-N
XLogP1.56
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carbonitrile?
The IUPAC name of 3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carbonitrile (CID 118008467) is 3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carbonitrile is COc1nn(-c2cnc(C(F)(F)F)nc2)cc1C#N.
What is the InChIKey of 3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carbonitrile?
The InChIKey is LSLXHDMORCVRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N5O/c1-19-8-6(2-14)5-18(17-8)7-3-15-9(16-4-7)10(11,12)13/h3-5H,1H3.
What are the key properties of 3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carbonitrile?
3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carbonitrile has a molecular weight of 269.19 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 118008467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).