3-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)propanenitrile

C10H13N3O — CID 60723479

IUPAC3-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)propanenitrile
SMILESN#CCCn1[nH]c2c(c1=O)CCCC2
InChIInChI=1S/C10H13N3O/c11-6-3-7-13-10(14)8-4-1-2-5-9(8)12-13/h12H,1-5,7H2
InChIKeyOGBXSEZXMFVIPI-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.97
Rot. Bonds2

About 3-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)propanenitrile

3-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)propanenitrile (PubChem CID 60723479) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)propanenitrile
PubChem CID60723479
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name3-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)propanenitrile
SMILESN#CCCn1[nH]c2c(c1=O)CCCC2
InChIInChI=1S/C10H13N3O/c11-6-3-7-13-10(14)8-4-1-2-5-9(8)12-13/h12H,1-5,7H2
InChIKeyOGBXSEZXMFVIPI-UHFFFAOYSA-N
XLogP0.97
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)propanenitrile?
The IUPAC name of 3-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)propanenitrile (CID 60723479) is 3-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)propanenitrile.
What is the SMILES notation for 3-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)propanenitrile?
The canonical SMILES for 3-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)propanenitrile is N#CCCn1[nH]c2c(c1=O)CCCC2.
What is the InChIKey of 3-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)propanenitrile?
The InChIKey is OGBXSEZXMFVIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c11-6-3-7-13-10(14)8-4-1-2-5-9(8)12-13/h12H,1-5,7H2.
What are the key properties of 3-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)propanenitrile?
3-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)propanenitrile has a molecular weight of 191.23 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)propanenitrile is sourced from PubChem (CID 60723479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).