(2R,3R)-2-(2,4-difluorophenyl)-3-[3-(2-fluorophenyl)pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C21H18F3N5O — CID 67148132

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-[3-(2-fluorophenyl)pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](n1ccc(-c2ccccc2F)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H18F3N5O/c1-14(29-9-8-20(27-29)16-4-2-3-5-18(16)23)21(30,11-28-13-25-12-26-28)17-7-6-15(22)10-19(17)24/h2-10,12-14,30H,11H2,1H3/t14-,21-/m1/s1
InChIKeyBPCWHSKMERGWSE-SPLOXXLWSA-N
MW413.40 g/mol
LogP3.71
Rot. Bonds6

About (2R,3R)-2-(2,4-difluorophenyl)-3-[3-(2-fluorophenyl)pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-[3-(2-fluorophenyl)pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 67148132) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[3-(2-fluorophenyl)pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-[3-(2-fluorophenyl)pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID67148132
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-[3-(2-fluorophenyl)pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](n1ccc(-c2ccccc2F)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H18F3N5O/c1-14(29-9-8-20(27-29)16-4-2-3-5-18(16)23)21(30,11-28-13-25-12-26-28)17-7-6-15(22)10-19(17)24/h2-10,12-14,30H,11H2,1H3/t14-,21-/m1/s1
InChIKeyBPCWHSKMERGWSE-SPLOXXLWSA-N
XLogP3.71
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-2-(2,4-difluorophenyl)-3-(3-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67148076
(2R,3R)-3-[3-(4-chlorophenyl)pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67148426
4-[1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-3-yl]benzonitrile
CID 91613888
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3H-isoindol-1-one
CID 67867683
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
(2R,3R)-2-(2,4-difluorophenyl)-3-(tetrazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11723569
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644429
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(4-fluorophenyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 66999520
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644859
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67148491
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[3-(2-fluorophenyl)pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[3-(2-fluorophenyl)pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 67148132) is (2R,3R)-2-(2,4-difluorophenyl)-3-[3-(2-fluorophenyl)pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-[3-(2-fluorophenyl)pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[3-(2-fluorophenyl)pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](n1ccc(-c2ccccc2F)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[3-(2-fluorophenyl)pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is BPCWHSKMERGWSE-SPLOXXLWSA-N. The full InChI is InChI=1S/C21H18F3N5O/c1-14(29-9-8-20(27-29)16-4-2-3-5-18(16)23)21(30,11-28-13-25-12-26-28)17-7-6-15(22)10-19(17)24/h2-10,12-14,30H,11H2,1H3/t14-,21-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[3-(2-fluorophenyl)pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-[3-(2-fluorophenyl)pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 413.40 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-3-[3-(2-fluorophenyl)pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 67148132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).