4-[2-hydroxy-3-[(1-methylpyrazol-3-yl)amino]propoxy]benzonitrile

C14H16N4O2 — CID 79778561

IUPAC4-[2-hydroxy-3-[(1-methylpyrazol-3-yl)amino]propoxy]benzonitrile
SMILESCn1ccc(NCC(O)COc2ccc(C#N)cc2)n1
InChIInChI=1S/C14H16N4O2/c1-18-7-6-14(17-18)16-9-12(19)10-20-13-4-2-11(8-15)3-5-13/h2-7,12,19H,9-10H2,1H3,(H,16,17)
InChIKeyZEVKMHKZTHOVLU-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.14
Rot. Bonds6

About 4-[2-hydroxy-3-[(1-methylpyrazol-3-yl)amino]propoxy]benzonitrile

4-[2-hydroxy-3-[(1-methylpyrazol-3-yl)amino]propoxy]benzonitrile (PubChem CID 79778561) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[(1-methylpyrazol-3-yl)amino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-[(1-methylpyrazol-3-yl)amino]propoxy]benzonitrile
PubChem CID79778561
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name4-[2-hydroxy-3-[(1-methylpyrazol-3-yl)amino]propoxy]benzonitrile
SMILESCn1ccc(NCC(O)COc2ccc(C#N)cc2)n1
InChIInChI=1S/C14H16N4O2/c1-18-7-6-14(17-18)16-9-12(19)10-20-13-4-2-11(8-15)3-5-13/h2-7,12,19H,9-10H2,1H3,(H,16,17)
InChIKeyZEVKMHKZTHOVLU-UHFFFAOYSA-N
XLogP1.14
TPSA83.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylphenoxy)-3-[(1-methylpyrazol-3-yl)amino]propan-2-ol
CID 79779688
1-[(2-methylpropan-2-yl)oxy]-3-[(1-methylpyrazol-3-yl)amino]propan-2-ol
CID 79778676
1-(2,6-dichlorophenoxy)-3-[(1-methylpyrazol-3-yl)amino]propan-2-ol
CID 79779274
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
1-(2,4-dimethylphenoxy)-3-[(1-methylpyrazol-3-yl)amino]propan-2-ol
CID 79778480
1-(2-methoxyethoxy)-3-[(1-methylpyrazol-3-yl)amino]propan-2-ol
CID 106990156
4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
CID 60908540
4-[(2R)-2-hydroxy-3-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]propoxy]benzonitrile
CID 100844307
4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile
CID 65107302
4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile
CID 93381110
(2R)-1-[(1-methylpyrazol-3-yl)amino]propan-2-ol
CID 106932300
4-[3-(2-chloroanilino)-2-hydroxypropoxy]benzonitrile
CID 60720665

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[(1-methylpyrazol-3-yl)amino]propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-[(1-methylpyrazol-3-yl)amino]propoxy]benzonitrile (CID 79778561) is 4-[2-hydroxy-3-[(1-methylpyrazol-3-yl)amino]propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-[(1-methylpyrazol-3-yl)amino]propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-[(1-methylpyrazol-3-yl)amino]propoxy]benzonitrile is Cn1ccc(NCC(O)COc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[2-hydroxy-3-[(1-methylpyrazol-3-yl)amino]propoxy]benzonitrile?
The InChIKey is ZEVKMHKZTHOVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-18-7-6-14(17-18)16-9-12(19)10-20-13-4-2-11(8-15)3-5-13/h2-7,12,19H,9-10H2,1H3,(H,16,17).
What are the key properties of 4-[2-hydroxy-3-[(1-methylpyrazol-3-yl)amino]propoxy]benzonitrile?
4-[2-hydroxy-3-[(1-methylpyrazol-3-yl)amino]propoxy]benzonitrile has a molecular weight of 272.31 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[(1-methylpyrazol-3-yl)amino]propoxy]benzonitrile is sourced from PubChem (CID 79778561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).