4-[1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-3-yl]benzonitrile

C22H18F2N6O — CID 91613888

IUPAC4-[1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-3-yl]benzonitrile
SMILESCC(n1ccc(-c2ccc(C#N)cc2)n1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H18F2N6O/c1-15(30-9-8-21(28-30)17-4-2-16(11-25)3-5-17)22(31,12-29-14-26-13-27-29)19-7-6-18(23)10-20(19)24/h2-10,13-15,31H,12H2,1H3
InChIKeyFSWSJYXGJLCWAM-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.44
Rot. Bonds6

About 4-[1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-3-yl]benzonitrile

4-[1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-3-yl]benzonitrile (PubChem CID 91613888) has the molecular formula C22H18F2N6O and a molecular weight of 420.42 g/mol. Its IUPAC name is 4-[1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-3-yl]benzonitrile
PubChem CID91613888
Molecular FormulaC22H18F2N6O
Molecular Weight420.42 g/mol
Exact Mass420.15
IUPAC Name4-[1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-3-yl]benzonitrile
SMILESCC(n1ccc(-c2ccc(C#N)cc2)n1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H18F2N6O/c1-15(30-9-8-21(28-30)17-4-2-16(11-25)3-5-17)22(31,12-29-14-26-13-27-29)19-7-6-18(23)10-20(19)24/h2-10,13-15,31H,12H2,1H3
InChIKeyFSWSJYXGJLCWAM-UHFFFAOYSA-N
XLogP3.44
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67148076
(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-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]benzonitrile
CID 57206594
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazole-5-carbonitrile
CID 68644724
4-[[(4-cyanophenyl)methyl-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]amino]methyl]benzonitrile
CID 68644599
(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-[4-[2-(4-fluoro-3-methylphenyl)ethynyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25020633
2-(4-cyanophenyl)-N-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 5480221
(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
4-[2-[6-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-7-(2,4-difluorophenyl)-3,7-dihydroxy-4,8-bis(1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)octan-2-yl]-1,3-thiazol-4-yl]benzonitrile
CID 91593368

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-3-yl]benzonitrile (CID 91613888) is 4-[1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-3-yl]benzonitrile is CC(n1ccc(-c2ccc(C#N)cc2)n1)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 4-[1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-3-yl]benzonitrile?
The InChIKey is FSWSJYXGJLCWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O/c1-15(30-9-8-21(28-30)17-4-2-16(11-25)3-5-17)22(31,12-29-14-26-13-27-29)19-7-6-18(23)10-20(19)24/h2-10,13-15,31H,12H2,1H3.
What are the key properties of 4-[1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-3-yl]benzonitrile?
4-[1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-3-yl]benzonitrile has a molecular weight of 420.42 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 91613888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).