3,4-dihydroxy-4-(2H-indazol-3-yl)butanenitrile

C11H11N3O2 — CID 171901126

IUPAC3,4-dihydroxy-4-(2H-indazol-3-yl)butanenitrile
SMILESN#CCC(O)C(O)c1[nH]nc2ccccc12
InChIInChI=1S/C11H11N3O2/c12-6-5-9(15)11(16)10-7-3-1-2-4-8(7)13-14-10/h1-4,9,11,15-16H,5H2,(H,13,14)
InChIKeyRNXGPEUFWWVFAA-UHFFFAOYSA-N
MW217.23 g/mol
LogP0.87
Rot. Bonds3

About 3,4-dihydroxy-4-(2H-indazol-3-yl)butanenitrile

3,4-dihydroxy-4-(2H-indazol-3-yl)butanenitrile (PubChem CID 171901126) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(2H-indazol-3-yl)butanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-(2H-indazol-3-yl)butanenitrile
PubChem CID171901126
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name3,4-dihydroxy-4-(2H-indazol-3-yl)butanenitrile
SMILESN#CCC(O)C(O)c1[nH]nc2ccccc12
InChIInChI=1S/C11H11N3O2/c12-6-5-9(15)11(16)10-7-3-1-2-4-8(7)13-14-10/h1-4,9,11,15-16H,5H2,(H,13,14)
InChIKeyRNXGPEUFWWVFAA-UHFFFAOYSA-N
XLogP0.87
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2H-indazol-3-yl)-3-sulfanylpropane-1,2-diol
CID 170820036
1-(2H-indazol-3-yl)ethanol
CID 119095207
3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile
CID 171901989
4-(2H-indazol-3-yl)-4-phenylbutanenitrile
CID 123384854
3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile
CID 171900402
3,4-dihydroxy-4-quinolin-2-ylbutanenitrile
CID 171901182
tert-butyl N-[2,3-dihydroxy-3-(2H-indazol-3-yl)propyl]carbamate
CID 170832275
3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanenitrile
CID 171901720
3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile
CID 171901774
ethane;3-propan-2-yl-2H-indazole
CID 167622577
3-bromo-1-(6-bromo-2H-indazol-3-yl)propane-1,2-diol
CID 171861112
3,4-dihydroxy-4-(1H-indol-4-yl)butanenitrile
CID 171901139

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(2H-indazol-3-yl)butanenitrile?
The IUPAC name of 3,4-dihydroxy-4-(2H-indazol-3-yl)butanenitrile (CID 171901126) is 3,4-dihydroxy-4-(2H-indazol-3-yl)butanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-(2H-indazol-3-yl)butanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-(2H-indazol-3-yl)butanenitrile is N#CCC(O)C(O)c1[nH]nc2ccccc12.
What is the InChIKey of 3,4-dihydroxy-4-(2H-indazol-3-yl)butanenitrile?
The InChIKey is RNXGPEUFWWVFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c12-6-5-9(15)11(16)10-7-3-1-2-4-8(7)13-14-10/h1-4,9,11,15-16H,5H2,(H,13,14).
What are the key properties of 3,4-dihydroxy-4-(2H-indazol-3-yl)butanenitrile?
3,4-dihydroxy-4-(2H-indazol-3-yl)butanenitrile has a molecular weight of 217.23 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(2H-indazol-3-yl)butanenitrile is sourced from PubChem (CID 171901126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).