3-(1,3-dimethylpyrazol-4-yl)-3-hydroxy-2-methylpropanenitrile

C9H13N3O — CID 83093884

IUPAC3-(1,3-dimethylpyrazol-4-yl)-3-hydroxy-2-methylpropanenitrile
SMILESCc1nn(C)cc1C(O)C(C)C#N
InChIInChI=1S/C9H13N3O/c1-6(4-10)9(13)8-5-12(3)11-7(8)2/h5-6,9,13H,1-3H3
InChIKeySOXDLYQHUGPWOS-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.92
Rot. Bonds2

About 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxy-2-methylpropanenitrile

3-(1,3-dimethylpyrazol-4-yl)-3-hydroxy-2-methylpropanenitrile (PubChem CID 83093884) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxy-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazol-4-yl)-3-hydroxy-2-methylpropanenitrile
PubChem CID83093884
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name3-(1,3-dimethylpyrazol-4-yl)-3-hydroxy-2-methylpropanenitrile
SMILESCc1nn(C)cc1C(O)C(C)C#N
InChIInChI=1S/C9H13N3O/c1-6(4-10)9(13)8-5-12(3)11-7(8)2/h5-6,9,13H,1-3H3
InChIKeySOXDLYQHUGPWOS-UHFFFAOYSA-N
XLogP0.92
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-dimethylpyrazol-4-yl)-2-methylpropan-1-ol
CID 83090041
(1S)-1-(1,3-dimethylpyrazol-4-yl)-2,2-difluoroethanol
CID 95567318
3-(1,3-dimethylpyrazol-4-yl)butan-2-ol
CID 66436534
2-amino-1-(1,3-dimethylpyrazol-4-yl)-4-methylpentan-1-ol
CID 83088538
[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]azanium
CID 7019316
(1R)-2-amino-1-(1,3-dimethylpyrazol-4-yl)ethanol
CID 83000950
1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 83094355
1-(1,3-dimethylpyrazol-4-yl)-5-methylhexan-1-ol
CID 83157835
1-(1,3-dimethylpyrazol-4-yl)-2-(propan-2-ylamino)ethanol
CID 83095157
(2R)-1-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]propan-2-ol
CID 103906693
1-(1,3-dimethylpyrazol-4-yl)butan-1-ol
CID 83090747
1-(1,3-dimethylpyrazol-4-yl)-N-methoxyethanamine
CID 82706207

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxy-2-methylpropanenitrile?
The IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxy-2-methylpropanenitrile (CID 83093884) is 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxy-2-methylpropanenitrile.
What is the SMILES notation for 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxy-2-methylpropanenitrile?
The canonical SMILES for 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxy-2-methylpropanenitrile is Cc1nn(C)cc1C(O)C(C)C#N.
What is the InChIKey of 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxy-2-methylpropanenitrile?
The InChIKey is SOXDLYQHUGPWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-6(4-10)9(13)8-5-12(3)11-7(8)2/h5-6,9,13H,1-3H3.
What are the key properties of 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxy-2-methylpropanenitrile?
3-(1,3-dimethylpyrazol-4-yl)-3-hydroxy-2-methylpropanenitrile has a molecular weight of 179.22 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxy-2-methylpropanenitrile is sourced from PubChem (CID 83093884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).