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

C26H27F3N4O3 — CID 164719233

IUPAC[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol
SMILESCCn1cc(C(O)c2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)c(OC)n1
InChIInChI=1S/C26H27F3N4O3/c1-4-32-14-20(26(31-32)35-3)24(34)23-13-21(25(28)29)30-33(23)22-11-10-18(27)12-19(22)16(2)36-15-17-8-6-5-7-9-17/h5-14,16,24-25,34H,4,15H2,1-3H3/t16-,24?/m1/s1
InChIKeyJDLOLAPCDWQNQR-YAOANENCSA-N
MW500.52 g/mol
LogP5.53
Rot. Bonds10

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

[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol (PubChem CID 164719233) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol.

Molecular Properties

Compound Name[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol
PubChem CID164719233
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol
SMILESCCn1cc(C(O)c2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)c(OC)n1
InChIInChI=1S/C26H27F3N4O3/c1-4-32-14-20(26(31-32)35-3)24(34)23-13-21(25(28)29)30-33(23)22-11-10-18(27)12-19(22)16(2)36-15-17-8-6-5-7-9-17/h5-14,16,24-25,34H,4,15H2,1-3H3/t16-,24?/m1/s1
InChIKeyJDLOLAPCDWQNQR-YAOANENCSA-N
XLogP5.53
TPSA74.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol?
The IUPAC name of [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol (CID 164719233) is [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol.
What is the SMILES notation for [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol?
The canonical SMILES for [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol is CCn1cc(C(O)c2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)c(OC)n1.
What is the InChIKey of [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol?
The InChIKey is JDLOLAPCDWQNQR-YAOANENCSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-4-32-14-20(26(31-32)35-3)24(34)23-13-21(25(28)29)30-33(23)22-11-10-18(27)12-19(22)16(2)36-15-17-8-6-5-7-9-17/h5-14,16,24-25,34H,4,15H2,1-3H3/t16-,24?/m1/s1.
What are the key properties of [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol?
[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol has a molecular weight of 500.52 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol is sourced from PubChem (CID 164719233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).