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

C52H52F6N10O3 — CID 165060422

IUPAC1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole;[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.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1Cc1cn(CC2CC2)nn1
InChIInChI=1S/C26H26F3N5O2.C26H26F3N5O/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;1-17(35-16-19-5-3-2-4-6-19)23-11-20(27)9-10-25(23)34-22(13-24(31-34)26(28)29)12-21-15-33(32-30-21)14-18-7-8-18/h2-6,9-12,14,16-17,25-26,35H,7-8,13,15H2,1H3;2-6,9-11,13,15,17-18,26H,7-8,12,14,16H2,1H3/t16-,25?;17-/m11/s1
InChIKeyRCLILHAZQDRXLW-RTEOLISJSA-N
MW979.04 g/mol
LogP11.13
Rot. Bonds20

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

1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole;[1-(cyclopropylmethyl)triazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol (PubChem CID 165060422) has the molecular formula C52H52F6N10O3 and a molecular weight of 979.04 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole;[1-(cyclopropylmethyl)triazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole;[1-(cyclopropylmethyl)triazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol
PubChem CID165060422
Molecular FormulaC52H52F6N10O3
Molecular Weight979.04 g/mol
Exact Mass978.41
IUPAC Name1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole;[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.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1Cc1cn(CC2CC2)nn1
InChIInChI=1S/C26H26F3N5O2.C26H26F3N5O/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;1-17(35-16-19-5-3-2-4-6-19)23-11-20(27)9-10-25(23)34-22(13-24(31-34)26(28)29)12-21-15-33(32-30-21)14-18-7-8-18/h2-6,9-12,14,16-17,25-26,35H,7-8,13,15H2,1H3;2-6,9-11,13,15,17-18,26H,7-8,12,14,16H2,1H3/t16-,25?;17-/m11/s1
InChIKeyRCLILHAZQDRXLW-RTEOLISJSA-N
XLogP11.13
TPSA135.75 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.04
LogP ≤ 511.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole;[1-(cyclopropylmethyl)triazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol with MolForge

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Related Compounds

[1-(Cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol
CID 164718575
[1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol
CID 164718604
[1-(cyclopropylmethyl)pyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol
CID 164718647
[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
CID 164718756
[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol
CID 164718860
[1-(cyclopropylmethyl)triazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol
CID 164719061
(1R)-1-[2-[5-[[1-(cyclopropylmethyl)triazol-4-yl]-hydroxymethyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol
CID 164719409
1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole
CID 164719454
[1-(Cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol
CID 164719524
[1-(cyclopropylmethyl)pyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole
CID 164952007
1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole
CID 164964825
1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;(1R)-1-[2-[5-[(1-ethyltriazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol
CID 164975563

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole;[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)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole;[1-(cyclopropylmethyl)triazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol (CID 165060422) is 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole;[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)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole;[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)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole;[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.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1Cc1cn(CC2CC2)nn1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole;[1-(cyclopropylmethyl)triazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol?
The InChIKey is RCLILHAZQDRXLW-RTEOLISJSA-N. The full InChI is InChI=1S/C26H26F3N5O2.C26H26F3N5O/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;1-17(35-16-19-5-3-2-4-6-19)23-11-20(27)9-10-25(23)34-22(13-24(31-34)26(28)29)12-21-15-33(32-30-21)14-18-7-8-18/h2-6,9-12,14,16-17,25-26,35H,7-8,13,15H2,1H3;2-6,9-11,13,15,17-18,26H,7-8,12,14,16H2,1H3/t16-,25?;17-/m11/s1.
What are the key properties of 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole;[1-(cyclopropylmethyl)triazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol?
1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole;[1-(cyclopropylmethyl)triazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol has a molecular weight of 979.04 g/mol, XLogP of 11.13, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole;[1-(cyclopropylmethyl)triazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol is sourced from PubChem (CID 165060422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).