3-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroxypropanenitrile

C8H11N3O2 — CID 171871617

IUPAC3-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroxypropanenitrile
SMILESCc1c(C(O)C(O)C#N)cnn1C
InChIInChI=1S/C8H11N3O2/c1-5-6(4-10-11(5)2)8(13)7(12)3-9/h4,7-8,12-13H,1-2H3
InChIKeyILGXUSPAJAPQPR-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.35
Rot. Bonds2

About 3-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroxypropanenitrile

3-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroxypropanenitrile (PubChem CID 171871617) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroxypropanenitrile
PubChem CID171871617
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name3-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroxypropanenitrile
SMILESCc1c(C(O)C(O)C#N)cnn1C
InChIInChI=1S/C8H11N3O2/c1-5-6(4-10-11(5)2)8(13)7(12)3-9/h4,7-8,12-13H,1-2H3
InChIKeyILGXUSPAJAPQPR-UHFFFAOYSA-N
XLogP-0.35
TPSA82.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

(1S)-2-amino-1-(1,5-dimethylpyrazol-4-yl)ethanol
CID 96635093
2-(1,5-dimethylpyrazol-4-yl)-2-(2-hydroxyethylamino)acetonitrile
CID 79583604
methyl 3-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroxypropanoate
CID 171865435
2-(1,5-dimethylpyrazol-4-yl)-2-(ethylamino)acetonitrile
CID 79584724
2-(azepan-1-yl)-2-(1,5-dimethylpyrazol-4-yl)acetonitrile
CID 79583925
2-(aminomethyl)-1-(1,5-dimethylpyrazol-4-yl)pentan-1-ol
CID 79595137
1-(1,5-dimethylpyrazol-4-yl)butan-1-ol
CID 79584948
2-(1,5-dimethylpyrazol-4-yl)-2-morpholin-4-ylacetonitrile
CID 79583834
2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]pentanoic acid
CID 83042350
(1S)-3-amino-1-(1,5-dimethylpyrazol-4-yl)propan-1-ol
CID 96631923
2-amino-1-(1,5-dimethylpyrazol-4-yl)-3-phenylpropan-1-ol
CID 79583614
2-(cycloheptylamino)-2-(1,5-dimethylpyrazol-4-yl)acetonitrile
CID 79584630

Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroxypropanenitrile (CID 171871617) is 3-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroxypropanenitrile is Cc1c(C(O)C(O)C#N)cnn1C.
What is the InChIKey of 3-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroxypropanenitrile?
The InChIKey is ILGXUSPAJAPQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-5-6(4-10-11(5)2)8(13)7(12)3-9/h4,7-8,12-13H,1-2H3.
What are the key properties of 3-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroxypropanenitrile?
3-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroxypropanenitrile has a molecular weight of 181.19 g/mol, XLogP of -0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171871617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).