(2R,3R)-2-(2,4-difluorophenyl)-3-(3-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C21H19F2N5O — CID 67148076

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-(3-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](n1ccc(-c2ccccc2)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H19F2N5O/c1-15(28-10-9-20(26-28)16-5-3-2-4-6-16)21(29,12-27-14-24-13-25-27)18-8-7-17(22)11-19(18)23/h2-11,13-15,29H,12H2,1H3/t15-,21-/m1/s1
InChIKeyKYJUKOHWTOFOOU-QVKFZJNVSA-N
MW395.41 g/mol
LogP3.57
Rot. Bonds6

About (2R,3R)-2-(2,4-difluorophenyl)-3-(3-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-(3-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 67148076) has the molecular formula C21H19F2N5O and a molecular weight of 395.41 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-(3-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-(3-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID67148076
Molecular FormulaC21H19F2N5O
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-(3-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](n1ccc(-c2ccccc2)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H19F2N5O/c1-15(28-10-9-20(26-28)16-5-3-2-4-6-16)21(29,12-27-14-24-13-25-27)18-8-7-17(22)11-19(18)23/h2-11,13-15,29H,12H2,1H3/t15-,21-/m1/s1
InChIKeyKYJUKOHWTOFOOU-QVKFZJNVSA-N
XLogP3.57
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
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,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67148491
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(2R,3R)-3-(4-benzylpiperidin-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10812352
(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,3S)-2-(2,4-difluorophenyl)-3-phenylmethoxy-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139974274
(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-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644429

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-(3-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-(3-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 67148076) is (2R,3R)-2-(2,4-difluorophenyl)-3-(3-phenylpyrazol-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-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-(3-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](n1ccc(-c2ccccc2)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-(3-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is KYJUKOHWTOFOOU-QVKFZJNVSA-N. The full InChI is InChI=1S/C21H19F2N5O/c1-15(28-10-9-20(26-28)16-5-3-2-4-6-16)21(29,12-27-14-24-13-25-27)18-8-7-17(22)11-19(18)23/h2-11,13-15,29H,12H2,1H3/t15-,21-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-(3-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 395.41 g/mol, XLogP of 3.57, 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-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 67148076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).