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

C26H26F3N5O — CID 164719454

IUPAC1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole
SMILESC[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1Cc1cn(CC2CC2)nn1
InChIInChI=1S/C26H26F3N5O/c1-17(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/h2-6,9-11,13,15,17-18,26H,7-8,12,14,16H2,1H3/t17-/m1/s1
InChIKeyXXIMIBKIIBVDFZ-QGZVFWFLSA-N
MW481.52 g/mol
LogP5.82
Rot. Bonds10

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

1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole (PubChem CID 164719454) has the molecular formula C26H26F3N5O and a molecular weight of 481.52 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole
PubChem CID164719454
Molecular FormulaC26H26F3N5O
Molecular Weight481.52 g/mol
Exact Mass481.21
IUPAC Name1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole
SMILESC[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1Cc1cn(CC2CC2)nn1
InChIInChI=1S/C26H26F3N5O/c1-17(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/h2-6,9-11,13,15,17-18,26H,7-8,12,14,16H2,1H3/t17-/m1/s1
InChIKeyXXIMIBKIIBVDFZ-QGZVFWFLSA-N
XLogP5.82
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole (CID 164719454) is 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole is 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?
The InChIKey is XXIMIBKIIBVDFZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H26F3N5O/c1-17(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/h2-6,9-11,13,15,17-18,26H,7-8,12,14,16H2,1H3/t17-/m1/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)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methyl]triazole has a molecular weight of 481.52 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 164719454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).