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

C21H18ClF2N5O — CID 67148426

IUPAC(2R,3R)-3-[3-(4-chlorophenyl)pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](n1ccc(-c2ccc(Cl)cc2)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H18ClF2N5O/c1-14(29-9-8-20(27-29)15-2-4-16(22)5-3-15)21(30,11-28-13-25-12-26-28)18-7-6-17(23)10-19(18)24/h2-10,12-14,30H,11H2,1H3/t14-,21-/m1/s1
InChIKeyHBXOYLOKJBEBSC-SPLOXXLWSA-N
MW429.86 g/mol
LogP4.22
Rot. Bonds6

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

(2R,3R)-3-[3-(4-chlorophenyl)pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 67148426) has the molecular formula C21H18ClF2N5O and a molecular weight of 429.86 g/mol. Its IUPAC name is (2R,3R)-3-[3-(4-chlorophenyl)pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[3-(4-chlorophenyl)pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID67148426
Molecular FormulaC21H18ClF2N5O
Molecular Weight429.86 g/mol
Exact Mass429.12
IUPAC Name(2R,3R)-3-[3-(4-chlorophenyl)pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](n1ccc(-c2ccc(Cl)cc2)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H18ClF2N5O/c1-14(29-9-8-20(27-29)15-2-4-16(22)5-3-15)21(30,11-28-13-25-12-26-28)18-7-6-17(23)10-19(18)24/h2-10,12-14,30H,11H2,1H3/t14-,21-/m1/s1
InChIKeyHBXOYLOKJBEBSC-SPLOXXLWSA-N
XLogP4.22
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 54.22
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
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-(2-fluorophenyl)pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67148132
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(3R)-3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 175024974
3-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10982104
(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
7-(4-chlorophenyl)-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrrolo[1,2-d][1,2,4]triazin-4-one
CID 126558470
(2R,3R)-3-(5-chloro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11998992
(2R,3R)-3-[[4-(4-chlorophenyl)phenyl]methyl-(trideuteriomethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 178109985
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[3-(4-chlorophenyl)pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (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) is (2R,3R)-3-[3-(4-chlorophenyl)pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-3-[3-(4-chlorophenyl)pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-3-[3-(4-chlorophenyl)pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](n1ccc(-c2ccc(Cl)cc2)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-3-[3-(4-chlorophenyl)pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is HBXOYLOKJBEBSC-SPLOXXLWSA-N. The full InChI is InChI=1S/C21H18ClF2N5O/c1-14(29-9-8-20(27-29)15-2-4-16(22)5-3-15)21(30,11-28-13-25-12-26-28)18-7-6-17(23)10-19(18)24/h2-10,12-14,30H,11H2,1H3/t14-,21-/m1/s1.
What are the key properties of (2R,3R)-3-[3-(4-chlorophenyl)pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-3-[3-(4-chlorophenyl)pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 429.86 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[3-(4-chlorophenyl)pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 67148426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).