4-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-hydroxypropoxy]benzonitrile

C18H22N4O2 — CID 56781763

IUPAC4-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-hydroxypropoxy]benzonitrile
SMILESCc1cc(C)n(C2CN(CC(O)COc3ccc(C#N)cc3)C2)n1
InChIInChI=1S/C18H22N4O2/c1-13-7-14(2)22(20-13)16-9-21(10-16)11-17(23)12-24-18-5-3-15(8-19)4-6-18/h3-7,16-17,23H,9-12H2,1-2H3
InChIKeyAMPDWLGPJLDQOH-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.67
Rot. Bonds6

About 4-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-hydroxypropoxy]benzonitrile

4-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-hydroxypropoxy]benzonitrile (PubChem CID 56781763) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-hydroxypropoxy]benzonitrile
PubChem CID56781763
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name4-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-hydroxypropoxy]benzonitrile
SMILESCc1cc(C)n(C2CN(CC(O)COc3ccc(C#N)cc3)C2)n1
InChIInChI=1S/C18H22N4O2/c1-13-7-14(2)22(20-13)16-9-21(10-16)11-17(23)12-24-18-5-3-15(8-19)4-6-18/h3-7,16-17,23H,9-12H2,1-2H3
InChIKeyAMPDWLGPJLDQOH-UHFFFAOYSA-N
XLogP1.67
TPSA74.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]phenoxy]-3-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol
CID 176506990
(2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1099341
1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol
CID 175642538
4-[(2S)-2-hydroxy-3-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]propoxy]benzonitrile
CID 97069128
4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile
CID 56809850
4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908
4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 110901888
4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile
CID 100851303
4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzonitrile
CID 18087059
4-[(2R)-2-hydroxy-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propoxy]benzonitrile
CID 95333887
4-[2-hydroxy-3-[4-(4-methylbenzoyl)piperidin-1-yl]propoxy]benzonitrile
CID 55865672
4-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]benzonitrile
CID 3133121

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-hydroxypropoxy]benzonitrile (CID 56781763) is 4-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-hydroxypropoxy]benzonitrile is Cc1cc(C)n(C2CN(CC(O)COc3ccc(C#N)cc3)C2)n1.
What is the InChIKey of 4-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-hydroxypropoxy]benzonitrile?
The InChIKey is AMPDWLGPJLDQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-7-14(2)22(20-13)16-9-21(10-16)11-17(23)12-24-18-5-3-15(8-19)4-6-18/h3-7,16-17,23H,9-12H2,1-2H3.
What are the key properties of 4-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-hydroxypropoxy]benzonitrile?
4-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-hydroxypropoxy]benzonitrile has a molecular weight of 326.40 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 56781763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).