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

C50H50F6N8O4 — CID 165083595

IUPAC[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
SMILESCCn1cc(C(O)c2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)cn1.CCn1cc(C(O)c2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)cn1
InChIInChI=1S/2C25H25F3N4O2/c2*1-3-31-14-18(13-29-31)24(33)23-12-21(25(27)28)30-32(23)22-10-9-19(26)11-20(22)16(2)34-15-17-7-5-4-6-8-17/h2*4-14,16,24-25,33H,3,15H2,1-2H3/t2*16-,24?/m11/s1
InChIKeyVNKHUAHVOSYMOY-DCDUPMJRSA-N
MW940.99 g/mol
LogP11.05
Rot. Bonds18

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

[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol (PubChem CID 165083595) has the molecular formula C50H50F6N8O4 and a molecular weight of 940.99 g/mol. Its IUPAC name is [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol.

Molecular Properties

Compound Name[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
PubChem CID165083595
Molecular FormulaC50H50F6N8O4
Molecular Weight940.99 g/mol
Exact Mass940.39
IUPAC Name[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
SMILESCCn1cc(C(O)c2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)cn1.CCn1cc(C(O)c2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)cn1
InChIInChI=1S/2C25H25F3N4O2/c2*1-3-31-14-18(13-29-31)24(33)23-12-21(25(27)28)30-32(23)22-10-9-19(26)11-20(22)16(2)34-15-17-7-5-4-6-8-17/h2*4-14,16,24-25,33H,3,15H2,1-2H3/t2*16-,24?/m11/s1
InChIKeyVNKHUAHVOSYMOY-DCDUPMJRSA-N
XLogP11.05
TPSA130.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.99
LogP ≤ 511.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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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-[2-(1,3-Dioxolan-2-yl)-4-fluorophenyl]-3-fluoropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
CID 164718579
[1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol
CID 164718604
5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole
CID 164718614
(1-Ethylpyrazol-4-yl)-[1-[4-fluoro-2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol
CID 164718617
[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
[2-[2-(1,3-Dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol
CID 164719204
[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol
CID 164719233
[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol
CID 164719254

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol?
The IUPAC name of [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol (CID 165083595) is [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol.
What is the SMILES notation for [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol?
The canonical SMILES for [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol is CCn1cc(C(O)c2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)cn1.CCn1cc(C(O)c2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)cn1.
What is the InChIKey of [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol?
The InChIKey is VNKHUAHVOSYMOY-DCDUPMJRSA-N. The full InChI is InChI=1S/2C25H25F3N4O2/c2*1-3-31-14-18(13-29-31)24(33)23-12-21(25(27)28)30-32(23)22-10-9-19(26)11-20(22)16(2)34-15-17-7-5-4-6-8-17/h2*4-14,16,24-25,33H,3,15H2,1-2H3/t2*16-,24?/m11/s1.
What are the key properties of [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol?
[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol has a molecular weight of 940.99 g/mol, XLogP of 11.05, 18 rotatable bonds, 2 hydrogen bond donors, and 12 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-ethylpyrazol-4-yl)methanol is sourced from PubChem (CID 165083595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).