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

C27H26F4N4O2 — CID 164718647

IUPAC[1-(cyclopropylmethyl)pyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol
SMILESC[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1C(O)c1cnn(CC2CC2)c1
InChIInChI=1S/C27H26F4N4O2/c1-17(37-16-19-5-3-2-4-6-19)22-11-21(28)9-10-23(22)35-24(12-25(33-35)27(29,30)31)26(36)20-13-32-34(15-20)14-18-7-8-18/h2-6,9-13,15,17-18,26,36H,7-8,14,16H2,1H3/t17-,26?/m1/s1
InChIKeyKOWCWTWDWDHFGP-SIHBAMTISA-N
MW514.52 g/mol
LogP6.00
Rot. Bonds9

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

[1-(cyclopropylmethyl)pyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol (PubChem CID 164718647) has the molecular formula C27H26F4N4O2 and a molecular weight of 514.52 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)pyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)pyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol
PubChem CID164718647
Molecular FormulaC27H26F4N4O2
Molecular Weight514.52 g/mol
Exact Mass514.20
IUPAC Name[1-(cyclopropylmethyl)pyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol
SMILESC[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1C(O)c1cnn(CC2CC2)c1
InChIInChI=1S/C27H26F4N4O2/c1-17(37-16-19-5-3-2-4-6-19)22-11-21(28)9-10-23(22)35-24(12-25(33-35)27(29,30)31)26(36)20-13-32-34(15-20)14-18-7-8-18/h2-6,9-13,15,17-18,26,36H,7-8,14,16H2,1H3/t17-,26?/m1/s1
InChIKeyKOWCWTWDWDHFGP-SIHBAMTISA-N
XLogP6.00
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.52
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)pyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol?
The IUPAC name of [1-(cyclopropylmethyl)pyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol (CID 164718647) is [1-(cyclopropylmethyl)pyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol.
What is the SMILES notation for [1-(cyclopropylmethyl)pyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol?
The canonical SMILES for [1-(cyclopropylmethyl)pyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol is C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1C(O)c1cnn(CC2CC2)c1.
What is the InChIKey of [1-(cyclopropylmethyl)pyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol?
The InChIKey is KOWCWTWDWDHFGP-SIHBAMTISA-N. The full InChI is InChI=1S/C27H26F4N4O2/c1-17(37-16-19-5-3-2-4-6-19)22-11-21(28)9-10-23(22)35-24(12-25(33-35)27(29,30)31)26(36)20-13-32-34(15-20)14-18-7-8-18/h2-6,9-13,15,17-18,26,36H,7-8,14,16H2,1H3/t17-,26?/m1/s1.
What are the key properties of [1-(cyclopropylmethyl)pyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol?
[1-(cyclopropylmethyl)pyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol has a molecular weight of 514.52 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)pyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol is sourced from PubChem (CID 164718647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).