3-[4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile

C12H8F3N3O — CID 151912246

IUPAC3-[4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESCOc1cn(-c2cccc(C#N)c2)nc1C(F)(F)F
InChIInChI=1S/C12H8F3N3O/c1-19-10-7-18(17-11(10)12(13,14)15)9-4-2-3-8(5-9)6-16/h2-5,7H,1H3
InChIKeySVACQPUPYIQLQO-UHFFFAOYSA-N
MW267.21 g/mol
LogP2.77
Rot. Bonds2

About 3-[4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile

3-[4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile (PubChem CID 151912246) has the molecular formula C12H8F3N3O and a molecular weight of 267.21 g/mol. Its IUPAC name is 3-[4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
PubChem CID151912246
Molecular FormulaC12H8F3N3O
Molecular Weight267.21 g/mol
Exact Mass267.06
IUPAC Name3-[4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESCOc1cn(-c2cccc(C#N)c2)nc1C(F)(F)F
InChIInChI=1S/C12H8F3N3O/c1-19-10-7-18(17-11(10)12(13,14)15)9-4-2-3-8(5-9)6-16/h2-5,7H,1H3
InChIKeySVACQPUPYIQLQO-UHFFFAOYSA-N
XLogP2.77
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 3-[4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile (CID 151912246) is 3-[4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 3-[4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile is COc1cn(-c2cccc(C#N)c2)nc1C(F)(F)F.
What is the InChIKey of 3-[4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The InChIKey is SVACQPUPYIQLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O/c1-19-10-7-18(17-11(10)12(13,14)15)9-4-2-3-8(5-9)6-16/h2-5,7H,1H3.
What are the key properties of 3-[4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
3-[4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile has a molecular weight of 267.21 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 151912246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).