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

C26H26F3N5O2 — CID 164719061

IUPAC[1-(cyclopropylmethyl)triazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol
SMILESC[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1C(O)c1cn(CC2CC2)nn1
InChIInChI=1S/C26H26F3N5O2/c1-16(36-15-18-5-3-2-4-6-18)20-11-19(27)9-10-23(20)34-24(12-21(31-34)26(28)29)25(35)22-14-33(32-30-22)13-17-7-8-17/h2-6,9-12,14,16-17,25-26,35H,7-8,13,15H2,1H3/t16-,25?/m1/s1
InChIKeyMHSPQJRSCILHCI-ZRTDVJLTSA-N
MW497.52 g/mol
LogP5.31
Rot. Bonds10

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

[1-(cyclopropylmethyl)triazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol (PubChem CID 164719061) has the molecular formula C26H26F3N5O2 and a molecular weight of 497.52 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)triazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)triazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol
PubChem CID164719061
Molecular FormulaC26H26F3N5O2
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC Name[1-(cyclopropylmethyl)triazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol
SMILESC[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1C(O)c1cn(CC2CC2)nn1
InChIInChI=1S/C26H26F3N5O2/c1-16(36-15-18-5-3-2-4-6-18)20-11-19(27)9-10-23(20)34-24(12-21(31-34)26(28)29)25(35)22-14-33(32-30-22)13-17-7-8-17/h2-6,9-12,14,16-17,25-26,35H,7-8,13,15H2,1H3/t16-,25?/m1/s1
InChIKeyMHSPQJRSCILHCI-ZRTDVJLTSA-N
XLogP5.31
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)triazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol?
The IUPAC name of [1-(cyclopropylmethyl)triazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol (CID 164719061) is [1-(cyclopropylmethyl)triazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol.
What is the SMILES notation for [1-(cyclopropylmethyl)triazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol?
The canonical SMILES for [1-(cyclopropylmethyl)triazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol is C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1C(O)c1cn(CC2CC2)nn1.
What is the InChIKey of [1-(cyclopropylmethyl)triazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol?
The InChIKey is MHSPQJRSCILHCI-ZRTDVJLTSA-N. The full InChI is InChI=1S/C26H26F3N5O2/c1-16(36-15-18-5-3-2-4-6-18)20-11-19(27)9-10-23(20)34-24(12-21(31-34)26(28)29)25(35)22-14-33(32-30-22)13-17-7-8-17/h2-6,9-12,14,16-17,25-26,35H,7-8,13,15H2,1H3/t16-,25?/m1/s1.
What are the key properties of [1-(cyclopropylmethyl)triazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol?
[1-(cyclopropylmethyl)triazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol has a molecular weight of 497.52 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)triazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol is sourced from PubChem (CID 164719061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).