3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole

C26H27F3N4O2 — CID 164719348

IUPAC3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole
SMILESCCn1cc(Cc2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)c(OC)n1
InChIInChI=1S/C26H27F3N4O2/c1-4-32-15-19(26(31-32)34-3)12-21-14-23(25(28)29)30-33(21)24-11-10-20(27)13-22(24)17(2)35-16-18-8-6-5-7-9-18/h5-11,13-15,17,25H,4,12,16H2,1-3H3/t17-/m1/s1
InChIKeyUMLRCIDGCZCWEO-QGZVFWFLSA-N
MW484.52 g/mol
LogP6.04
Rot. Bonds10

About 3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole

3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole (PubChem CID 164719348) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole
PubChem CID164719348
Molecular FormulaC26H27F3N4O2
Molecular Weight484.52 g/mol
Exact Mass484.21
IUPAC Name3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole
SMILESCCn1cc(Cc2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)c(OC)n1
InChIInChI=1S/C26H27F3N4O2/c1-4-32-15-19(26(31-32)34-3)12-21-14-23(25(28)29)30-33(21)24-11-10-20(27)13-22(24)17(2)35-16-18-8-6-5-7-9-18/h5-11,13-15,17,25H,4,12,16H2,1-3H3/t17-/m1/s1
InChIKeyUMLRCIDGCZCWEO-QGZVFWFLSA-N
XLogP6.04
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole?
The IUPAC name of 3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole (CID 164719348) is 3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole.
What is the SMILES notation for 3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole?
The canonical SMILES for 3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole is CCn1cc(Cc2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)c(OC)n1.
What is the InChIKey of 3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole?
The InChIKey is UMLRCIDGCZCWEO-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c1-4-32-15-19(26(31-32)34-3)12-21-14-23(25(28)29)30-33(21)24-11-10-20(27)13-22(24)17(2)35-16-18-8-6-5-7-9-18/h5-11,13-15,17,25H,4,12,16H2,1-3H3/t17-/m1/s1.
What are the key properties of 3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole?
3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole has a molecular weight of 484.52 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole is sourced from PubChem (CID 164719348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).