2,3-dihydroxy-3-(1-propan-2-ylpyrazol-4-yl)propanenitrile

C9H13N3O2 — CID 171869889

IUPAC2,3-dihydroxy-3-(1-propan-2-ylpyrazol-4-yl)propanenitrile
SMILESCC(C)n1cc(C(O)C(O)C#N)cn1
InChIInChI=1S/C9H13N3O2/c1-6(2)12-5-7(4-11-12)9(14)8(13)3-10/h4-6,8-9,13-14H,1-2H3
InChIKeyVJGSIBHLTYTFGB-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.38
Rot. Bonds3

About 2,3-dihydroxy-3-(1-propan-2-ylpyrazol-4-yl)propanenitrile

2,3-dihydroxy-3-(1-propan-2-ylpyrazol-4-yl)propanenitrile (PubChem CID 171869889) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(1-propan-2-ylpyrazol-4-yl)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(1-propan-2-ylpyrazol-4-yl)propanenitrile
PubChem CID171869889
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name2,3-dihydroxy-3-(1-propan-2-ylpyrazol-4-yl)propanenitrile
SMILESCC(C)n1cc(C(O)C(O)C#N)cn1
InChIInChI=1S/C9H13N3O2/c1-6(2)12-5-7(4-11-12)9(14)8(13)3-10/h4-6,8-9,13-14H,1-2H3
InChIKeyVJGSIBHLTYTFGB-UHFFFAOYSA-N
XLogP0.38
TPSA82.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.38
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

2-amino-1-(1-propan-2-ylpyrazol-4-yl)propan-1-ol
CID 112709525
1-(1-propan-2-ylpyrazol-4-yl)ethanethiol
CID 126561609
ethane;2-(4-propan-2-ylpyrazol-1-yl)propanenitrile
CID 168929154
ethane;1-propan-2-ylpyrazole-4-carbonitrile
CID 162755432
2-[hydroxy-(1-methylpyrazol-4-yl)methyl]butanenitrile
CID 79137488
2-methyl-1-[1-(1-propan-2-ylpyrazol-4-yl)ethylamino]propan-2-ol
CID 115718660
3-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroxypropanenitrile
CID 171871617
1-but-3-yn-2-yl-4-propan-2-ylpyrazole
CID 88570782
piperidin-2-yl-(1-propan-2-ylpyrazol-4-yl)methanol
CID 84735522
[1-(aminomethyl)cyclohexyl]-(1-propan-2-ylpyrazol-4-yl)methanol
CID 114075823
2,3-dihydroxy-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)propanenitrile
CID 171871029
N-ethyl-1-(1-propan-2-ylpyrazol-4-yl)propan-1-amine
CID 62729985

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(1-propan-2-ylpyrazol-4-yl)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(1-propan-2-ylpyrazol-4-yl)propanenitrile (CID 171869889) is 2,3-dihydroxy-3-(1-propan-2-ylpyrazol-4-yl)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(1-propan-2-ylpyrazol-4-yl)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(1-propan-2-ylpyrazol-4-yl)propanenitrile is CC(C)n1cc(C(O)C(O)C#N)cn1.
What is the InChIKey of 2,3-dihydroxy-3-(1-propan-2-ylpyrazol-4-yl)propanenitrile?
The InChIKey is VJGSIBHLTYTFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-6(2)12-5-7(4-11-12)9(14)8(13)3-10/h4-6,8-9,13-14H,1-2H3.
What are the key properties of 2,3-dihydroxy-3-(1-propan-2-ylpyrazol-4-yl)propanenitrile?
2,3-dihydroxy-3-(1-propan-2-ylpyrazol-4-yl)propanenitrile has a molecular weight of 195.22 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(1-propan-2-ylpyrazol-4-yl)propanenitrile is sourced from PubChem (CID 171869889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).