5-[[1-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;methane

C26H25F4N5O2 — CID 165046528

About 5-[[1-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;methane

5-[[1-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;methane (PubChem CID 165046528) has the molecular formula C26H25F4N5O2 and a molecular weight of 515.51 g/mol. Its IUPAC name is 5-[[1-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;methane.

Molecular Properties

• Compound Name: 5-[[1-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;methane
• PubChem CID: 165046528
• Molecular Formula: C26H25F4N5O2
• Molecular Weight: 515.51 g/mol
• Exact Mass: 515.19
• IUPAC Name: 5-[[1-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;methane
• SMILES: C.C[C@@H](OCc1ccc(O)cc1)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cc(C#N)nn1C
• InChI: InChI=1S/C25H21F4N5O2.CH4/c1-15(36-14-16-3-6-21(35)7-4-16)22-9-17(26)5-8-23(22)34-20(12-24(32-34)25(27,28)29)11-19-10-18(13-30)31-33(19)2;/h3-10,12,15,35H,11,14H2,1-2H3;1H4/t15-;/m1./s1
• InChIKey: OZKHNAMGNMTFDY-XFULWGLBSA-N
• XLogP: 5.85
• TPSA: 88.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.51
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;methane?

The IUPAC name of 5-[[1-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;methane (CID 165046528) is 5-[[1-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;methane.

What is the SMILES notation for 5-[[1-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;methane?

The canonical SMILES for 5-[[1-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;methane is C.C[C@@H](OCc1ccc(O)cc1)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cc(C#N)nn1C.

What is the InChIKey of 5-[[1-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;methane?

The InChIKey is OZKHNAMGNMTFDY-XFULWGLBSA-N. The full InChI is InChI=1S/C25H21F4N5O2.CH4/c1-15(36-14-16-3-6-21(35)7-4-16)22-9-17(26)5-8-23(22)34-20(12-24(32-34)25(27,28)29)11-19-10-18(13-30)31-33(19)2;/h3-10,12,15,35H,11,14H2,1-2H3;1H4/t15-;/m1./s1.

What are the key properties of 5-[[1-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;methane?

5-[[1-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;methane has a molecular weight of 515.51 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;methane is sourced from PubChem (CID 165046528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).