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

C25H21F4N5O2 — CID 164719044

IUPAC5-[[1-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
SMILESC[C@@H](OCc1ccc(O)cc1)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cc(C#N)nn1C
InChIInChI=1S/C25H21F4N5O2/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/t15-/m1/s1
InChIKeyMWBLVHOJTQZUCJ-OAHLLOKOSA-N
MW499.47 g/mol
LogP5.21
Rot. Bonds7

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

5-[[1-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 164719044) has the molecular formula C25H21F4N5O2 and a molecular weight of 499.47 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.

Molecular Properties

Compound Name5-[[1-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
PubChem CID164719044
Molecular FormulaC25H21F4N5O2
Molecular Weight499.47 g/mol
Exact Mass499.16
IUPAC Name5-[[1-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
SMILESC[C@@H](OCc1ccc(O)cc1)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cc(C#N)nn1C
InChIInChI=1S/C25H21F4N5O2/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/t15-/m1/s1
InChIKeyMWBLVHOJTQZUCJ-OAHLLOKOSA-N
XLogP5.21
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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?
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 (CID 164719044) is 5-[[1-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile.
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?
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 is 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?
The InChIKey is MWBLVHOJTQZUCJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H21F4N5O2/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/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?
5-[[1-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 499.47 g/mol, XLogP of 5.21, 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 is sourced from PubChem (CID 164719044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).