(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C22H21F2N5O — CID 67148491

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCc1cc(-c2ccccc2)n([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)n1
InChIInChI=1S/C22H21F2N5O/c1-15-10-21(17-6-4-3-5-7-17)29(27-15)16(2)22(30,12-28-14-25-13-26-28)19-9-8-18(23)11-20(19)24/h3-11,13-14,16,30H,12H2,1-2H3/t16-,22-/m1/s1
InChIKeyJNMXMRCJEZOLGE-OPAMFIHVSA-N
MW409.44 g/mol
LogP3.88
Rot. Bonds6

About (2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 67148491) has the molecular formula C22H21F2N5O and a molecular weight of 409.44 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-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-methyl-5-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID67148491
Molecular FormulaC22H21F2N5O
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCc1cc(-c2ccccc2)n([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)n1
InChIInChI=1S/C22H21F2N5O/c1-15-10-21(17-6-4-3-5-7-17)29(27-15)16(2)22(30,12-28-14-25-13-26-28)19-9-8-18(23)11-20(19)24/h3-11,13-14,16,30H,12H2,1-2H3/t16-,22-/m1/s1
InChIKeyJNMXMRCJEZOLGE-OPAMFIHVSA-N
XLogP3.88
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(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)-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-(3-ethylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644859
(2S,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-trityloxybutan-2-ol
CID 10744649
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(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)-3-(5-chloro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11998992
(2R,3S)-2-(2,4-difluorophenyl)-3-phenylmethoxy-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139974274
2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-one
CID 10836380
(2R,3R)-3-(5-chloro-7-fluoro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644553

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-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-methyl-5-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 67148491) is (2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-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-methyl-5-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-methyl-5-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is Cc1cc(-c2ccccc2)n([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)n1.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is JNMXMRCJEZOLGE-OPAMFIHVSA-N. The full InChI is InChI=1S/C22H21F2N5O/c1-15-10-21(17-6-4-3-5-7-17)29(27-15)16(2)22(30,12-28-14-25-13-26-28)19-9-8-18(23)11-20(19)24/h3-11,13-14,16,30H,12H2,1-2H3/t16-,22-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 409.44 g/mol, XLogP of 3.88, 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-methyl-5-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 67148491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).