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

C26H23F4N5O3 — CID 164719476

IUPAC5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile
SMILESCOc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)(F)F)cc2C(O)c2cc(C#N)nn2C)cc1
InChIInChI=1S/C26H23F4N5O3/c1-15(38-14-16-4-7-19(37-3)8-5-16)20-10-17(27)6-9-21(20)35-23(12-24(33-35)26(28,29)30)25(36)22-11-18(13-31)32-34(22)2/h4-12,15,25,36H,14H2,1-3H3/t15-,25?/m1/s1
InChIKeyUSMUPTGQGOBKEA-FXBVVIMESA-N
MW529.49 g/mol
LogP5.00
Rot. Bonds8

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

5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 164719476) has the molecular formula C26H23F4N5O3 and a molecular weight of 529.49 g/mol. Its IUPAC name is 5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile
PubChem CID164719476
Molecular FormulaC26H23F4N5O3
Molecular Weight529.49 g/mol
Exact Mass529.17
IUPAC Name5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile
SMILESCOc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)(F)F)cc2C(O)c2cc(C#N)nn2C)cc1
InChIInChI=1S/C26H23F4N5O3/c1-15(38-14-16-4-7-19(37-3)8-5-16)20-10-17(27)6-9-21(20)35-23(12-24(33-35)26(28,29)30)25(36)22-11-18(13-31)32-34(22)2/h4-12,15,25,36H,14H2,1-3H3/t15-,25?/m1/s1
InChIKeyUSMUPTGQGOBKEA-FXBVVIMESA-N
XLogP5.00
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.49
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile (CID 164719476) is 5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile is COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)(F)F)cc2C(O)c2cc(C#N)nn2C)cc1.
What is the InChIKey of 5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is USMUPTGQGOBKEA-FXBVVIMESA-N. The full InChI is InChI=1S/C26H23F4N5O3/c1-15(38-14-16-4-7-19(37-3)8-5-16)20-10-17(27)6-9-21(20)35-23(12-24(33-35)26(28,29)30)25(36)22-11-18(13-31)32-34(22)2/h4-12,15,25,36H,14H2,1-3H3/t15-,25?/m1/s1.
What are the key properties of 5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile?
5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 529.49 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 164719476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).