2,3-dihydroxy-3-(6-methyl-1H-indazol-5-yl)propanenitrile

C11H11N3O2 — CID 171870436

IUPAC2,3-dihydroxy-3-(6-methyl-1H-indazol-5-yl)propanenitrile
SMILESCc1cc2[nH]ncc2cc1C(O)C(O)C#N
InChIInChI=1S/C11H11N3O2/c1-6-2-9-7(5-13-14-9)3-8(6)11(16)10(15)4-12/h2-3,5,10-11,15-16H,1H3,(H,13,14)
InChIKeyHQVLVQQQVGCERG-UHFFFAOYSA-N
MW217.23 g/mol
LogP0.79
Rot. Bonds2

About 2,3-dihydroxy-3-(6-methyl-1H-indazol-5-yl)propanenitrile

2,3-dihydroxy-3-(6-methyl-1H-indazol-5-yl)propanenitrile (PubChem CID 171870436) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(6-methyl-1H-indazol-5-yl)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(6-methyl-1H-indazol-5-yl)propanenitrile
PubChem CID171870436
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name2,3-dihydroxy-3-(6-methyl-1H-indazol-5-yl)propanenitrile
SMILESCc1cc2[nH]ncc2cc1C(O)C(O)C#N
InChIInChI=1S/C11H11N3O2/c1-6-2-9-7(5-13-14-9)3-8(6)11(16)10(15)4-12/h2-3,5,10-11,15-16H,1H3,(H,13,14)
InChIKeyHQVLVQQQVGCERG-UHFFFAOYSA-N
XLogP0.79
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-5-propan-2-yl-1H-indazole
CID 58371515
N-[3,4-dihydroxy-4-(6-methyl-1H-indazol-5-yl)butyl]acetamide
CID 171883255
5-butan-2-yl-6-methyl-1H-indazole
CID 177150098
5-methyl-1H-indazol-6-ol
CID 135742461
3-(5-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171869759
3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanenitrile
CID 171871621
3-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroxypropanenitrile
CID 171871617
3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171870251
3-(6-fluoro-5-methyl-3-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171869933
6-(difluoromethyl)-N-methyl-1H-indazol-5-amine
CID 155751931
7-methyl-1H-indazole-5-carbonitrile
CID 97301699
ethyl 2,3-dihydroxy-3-(1H-indazol-5-yl)propanoate
CID 171866255

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(6-methyl-1H-indazol-5-yl)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(6-methyl-1H-indazol-5-yl)propanenitrile (CID 171870436) is 2,3-dihydroxy-3-(6-methyl-1H-indazol-5-yl)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(6-methyl-1H-indazol-5-yl)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(6-methyl-1H-indazol-5-yl)propanenitrile is Cc1cc2[nH]ncc2cc1C(O)C(O)C#N.
What is the InChIKey of 2,3-dihydroxy-3-(6-methyl-1H-indazol-5-yl)propanenitrile?
The InChIKey is HQVLVQQQVGCERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-6-2-9-7(5-13-14-9)3-8(6)11(16)10(15)4-12/h2-3,5,10-11,15-16H,1H3,(H,13,14).
What are the key properties of 2,3-dihydroxy-3-(6-methyl-1H-indazol-5-yl)propanenitrile?
2,3-dihydroxy-3-(6-methyl-1H-indazol-5-yl)propanenitrile has a molecular weight of 217.23 g/mol, XLogP of 0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(6-methyl-1H-indazol-5-yl)propanenitrile is sourced from PubChem (CID 171870436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).