4-[1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]azepan-4-ol

C18H20F2N6O — CID 167749528

IUPAC4-[1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]azepan-4-ol
SMILESOC1(c2cn(Cc3ccn(-c4ccc(F)cc4F)n3)nn2)CCCNCC1
InChIInChI=1S/C18H20F2N6O/c19-13-2-3-16(15(20)10-13)26-9-4-14(23-26)11-25-12-17(22-24-25)18(27)5-1-7-21-8-6-18/h2-4,9-10,12,21,27H,1,5-8,11H2
InChIKeyQZMBHQDCHKVSNR-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.75
Rot. Bonds4

About 4-[1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]azepan-4-ol

4-[1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]azepan-4-ol (PubChem CID 167749528) has the molecular formula C18H20F2N6O and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-[1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]azepan-4-ol.

Molecular Properties

Compound Name4-[1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]azepan-4-ol
PubChem CID167749528
Molecular FormulaC18H20F2N6O
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC Name4-[1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]azepan-4-ol
SMILESOC1(c2cn(Cc3ccn(-c4ccc(F)cc4F)n3)nn2)CCCNCC1
InChIInChI=1S/C18H20F2N6O/c19-13-2-3-16(15(20)10-13)26-9-4-14(23-26)11-25-12-17(22-24-25)18(27)5-1-7-21-8-6-18/h2-4,9-10,12,21,27H,1,5-8,11H2
InChIKeyQZMBHQDCHKVSNR-UHFFFAOYSA-N
XLogP1.75
TPSA80.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]azepan-4-ol with MolForge

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Related Compounds

2-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-2,8-diazaspiro[4.5]decane
CID 120966726
2-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120966841
(3S,4S)-1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-4-methylpyrrolidine-3-carboxamide
CID 154745401
(1R)-1-[1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]piperidin-4-yl]ethanol
CID 124841986
1-[1-(2-chloro-4-fluorophenyl)triazol-4-yl]-4,4-difluorocyclohexan-1-ol
CID 166273719
4-(2,4-difluorophenyl)piperidin-4-ol
CID 62801689
3-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 167874037
1-[1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]piperidin-2-yl]ethanamine
CID 120980251
4-(5-fluoro-2-methylphenyl)azepan-4-ol
CID 103982874
1-[1-(3-fluorophenyl)triazol-4-yl]cyclobutan-1-ol
CID 146108350
2-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
CID 166300182
1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine
CID 136535898

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]azepan-4-ol?
The IUPAC name of 4-[1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]azepan-4-ol (CID 167749528) is 4-[1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]azepan-4-ol.
What is the SMILES notation for 4-[1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]azepan-4-ol?
The canonical SMILES for 4-[1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]azepan-4-ol is OC1(c2cn(Cc3ccn(-c4ccc(F)cc4F)n3)nn2)CCCNCC1.
What is the InChIKey of 4-[1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]azepan-4-ol?
The InChIKey is QZMBHQDCHKVSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6O/c19-13-2-3-16(15(20)10-13)26-9-4-14(23-26)11-25-12-17(22-24-25)18(27)5-1-7-21-8-6-18/h2-4,9-10,12,21,27H,1,5-8,11H2.
What are the key properties of 4-[1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]azepan-4-ol?
4-[1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]azepan-4-ol has a molecular weight of 374.40 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]azepan-4-ol is sourced from PubChem (CID 167749528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).