[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol

C26H28FN5O3 — CID 164719082

IUPAC[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol
SMILESCOc1cc(C(O)c2cn(CC3CC3)nn2)n(-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)n1
InChIInChI=1S/C26H28FN5O3/c1-17(35-16-19-6-4-3-5-7-19)21-12-20(27)10-11-23(21)32-24(13-25(29-32)34-2)26(33)22-15-31(30-28-22)14-18-8-9-18/h3-7,10-13,15,17-18,26,33H,8-9,14,16H2,1-2H3/t17-,26?/m1/s1
InChIKeyCKJGIRVBFXIHQT-SIHBAMTISA-N
MW477.54 g/mol
LogP4.38
Rot. Bonds10

About [1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol

[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol (PubChem CID 164719082) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol
PubChem CID164719082
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol
SMILESCOc1cc(C(O)c2cn(CC3CC3)nn2)n(-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)n1
InChIInChI=1S/C26H28FN5O3/c1-17(35-16-19-6-4-3-5-7-19)21-12-20(27)10-11-23(21)32-24(13-25(29-32)34-2)26(33)22-15-31(30-28-22)14-18-8-9-18/h3-7,10-13,15,17-18,26,33H,8-9,14,16H2,1-2H3/t17-,26?/m1/s1
InChIKeyCKJGIRVBFXIHQT-SIHBAMTISA-N
XLogP4.38
TPSA87.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol?
The IUPAC name of [1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol (CID 164719082) is [1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol.
What is the SMILES notation for [1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol?
The canonical SMILES for [1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol is COc1cc(C(O)c2cn(CC3CC3)nn2)n(-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)n1.
What is the InChIKey of [1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol?
The InChIKey is CKJGIRVBFXIHQT-SIHBAMTISA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-17(35-16-19-6-4-3-5-7-19)21-12-20(27)10-11-23(21)32-24(13-25(29-32)34-2)26(33)22-15-31(30-28-22)14-18-8-9-18/h3-7,10-13,15,17-18,26,33H,8-9,14,16H2,1-2H3/t17-,26?/m1/s1.
What are the key properties of [1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol?
[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol has a molecular weight of 477.54 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol is sourced from PubChem (CID 164719082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).