2-(thiophen-2-ylmethyl)-1H-indazol-3-one

C12H10N2OS — CID 14898713

IUPAC2-(thiophen-2-ylmethyl)-1H-indazol-3-one
SMILESO=c1c2ccccc2[nH]n1Cc1cccs1
InChIInChI=1S/C12H10N2OS/c15-12-10-5-1-2-6-11(10)13-14(12)8-9-4-3-7-16-9/h1-7,13H,8H2
InChIKeyJGPURYLHMLRGGI-UHFFFAOYSA-N
MW230.29 g/mol
LogP2.44
Rot. Bonds2

About 2-(thiophen-2-ylmethyl)-1H-indazol-3-one

2-(thiophen-2-ylmethyl)-1H-indazol-3-one (PubChem CID 14898713) has the molecular formula C12H10N2OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-(thiophen-2-ylmethyl)-1H-indazol-3-one.

Molecular Properties

Compound Name2-(thiophen-2-ylmethyl)-1H-indazol-3-one
PubChem CID14898713
Molecular FormulaC12H10N2OS
Molecular Weight230.29 g/mol
Exact Mass230.05
IUPAC Name2-(thiophen-2-ylmethyl)-1H-indazol-3-one
SMILESO=c1c2ccccc2[nH]n1Cc1cccs1
InChIInChI=1S/C12H10N2OS/c15-12-10-5-1-2-6-11(10)13-14(12)8-9-4-3-7-16-9/h1-7,13H,8H2
InChIKeyJGPURYLHMLRGGI-UHFFFAOYSA-N
XLogP2.44
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-2-ylmethyl)-1H-indazol-3-one?
The IUPAC name of 2-(thiophen-2-ylmethyl)-1H-indazol-3-one (CID 14898713) is 2-(thiophen-2-ylmethyl)-1H-indazol-3-one.
What is the SMILES notation for 2-(thiophen-2-ylmethyl)-1H-indazol-3-one?
The canonical SMILES for 2-(thiophen-2-ylmethyl)-1H-indazol-3-one is O=c1c2ccccc2[nH]n1Cc1cccs1.
What is the InChIKey of 2-(thiophen-2-ylmethyl)-1H-indazol-3-one?
The InChIKey is JGPURYLHMLRGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS/c15-12-10-5-1-2-6-11(10)13-14(12)8-9-4-3-7-16-9/h1-7,13H,8H2.
What are the key properties of 2-(thiophen-2-ylmethyl)-1H-indazol-3-one?
2-(thiophen-2-ylmethyl)-1H-indazol-3-one has a molecular weight of 230.29 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-2-ylmethyl)-1H-indazol-3-one is sourced from PubChem (CID 14898713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).