4-[5-[4-methyl-3-[3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazin-5-yl]pyrazol-1-yl]benzonitrile

C22H17F3N4O — CID 90206623

IUPAC4-[5-[4-methyl-3-[3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazin-5-yl]pyrazol-1-yl]benzonitrile
SMILESCC1=C(c2ccnn2-c2ccc(C#N)cc2)COCN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N4O/c1-15-20(21-9-10-27-29(21)18-7-5-16(12-26)6-8-18)13-30-14-28(15)19-4-2-3-17(11-19)22(23,24)25/h2-11H,13-14H2,1H3
InChIKeyBRLRVWPECQMWLC-UHFFFAOYSA-N
MW410.40 g/mol
LogP4.99
Rot. Bonds3

About 4-[5-[4-methyl-3-[3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazin-5-yl]pyrazol-1-yl]benzonitrile

4-[5-[4-methyl-3-[3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazin-5-yl]pyrazol-1-yl]benzonitrile (PubChem CID 90206623) has the molecular formula C22H17F3N4O and a molecular weight of 410.40 g/mol. Its IUPAC name is 4-[5-[4-methyl-3-[3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazin-5-yl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-methyl-3-[3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazin-5-yl]pyrazol-1-yl]benzonitrile
PubChem CID90206623
Molecular FormulaC22H17F3N4O
Molecular Weight410.40 g/mol
Exact Mass410.14
IUPAC Name4-[5-[4-methyl-3-[3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazin-5-yl]pyrazol-1-yl]benzonitrile
SMILESCC1=C(c2ccnn2-c2ccc(C#N)cc2)COCN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N4O/c1-15-20(21-9-10-27-29(21)18-7-5-16(12-26)6-8-18)13-30-14-28(15)19-4-2-3-17(11-19)22(23,24)25/h2-11H,13-14H2,1H3
InChIKeyBRLRVWPECQMWLC-UHFFFAOYSA-N
XLogP4.99
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[3-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile
CID 150418606
4-[5-[4-ethyl-1-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]benzonitrile
CID 71513634
5-[2-(4-cyanophenyl)pyrazol-3-yl]-2-hydroxy-4-methyl-N-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]-2H-imidazole-1-carboxamide
CID 135224251
ethyl 5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylate
CID 121393702
5-[2-(4-cyanophenyl)pyrazol-3-yl]-N-cyclopropyl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-sulfonamide
CID 121393757
2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propanoic acid
CID 90197068
4-[5-[4-methyl-1-[(2R)-1-methylsulfanylpropan-2-yl]-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]benzonitrile
CID 71251419
3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-3-oxopropanoic acid
CID 174669927
6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-ethyl-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 24890141
2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propane-1-sulfonamide
CID 90197192
5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 58218044
4-[5-[5-methyl-2-oxo-3-[(4R)-4-(oxolan-3-yl)pentanoyl]-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile
CID 162575876

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-methyl-3-[3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazin-5-yl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-[4-methyl-3-[3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazin-5-yl]pyrazol-1-yl]benzonitrile (CID 90206623) is 4-[5-[4-methyl-3-[3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazin-5-yl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-[4-methyl-3-[3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazin-5-yl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-[4-methyl-3-[3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazin-5-yl]pyrazol-1-yl]benzonitrile is CC1=C(c2ccnn2-c2ccc(C#N)cc2)COCN1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[5-[4-methyl-3-[3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazin-5-yl]pyrazol-1-yl]benzonitrile?
The InChIKey is BRLRVWPECQMWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O/c1-15-20(21-9-10-27-29(21)18-7-5-16(12-26)6-8-18)13-30-14-28(15)19-4-2-3-17(11-19)22(23,24)25/h2-11H,13-14H2,1H3.
What are the key properties of 4-[5-[4-methyl-3-[3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazin-5-yl]pyrazol-1-yl]benzonitrile?
4-[5-[4-methyl-3-[3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazin-5-yl]pyrazol-1-yl]benzonitrile has a molecular weight of 410.40 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-methyl-3-[3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazin-5-yl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 90206623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).