6,6-dimethyl-3-thiophen-2-yl-5,7-dihydro-1H-indazol-4-one

C13H14N2OS — CID 712788

IUPAC6,6-dimethyl-3-thiophen-2-yl-5,7-dihydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)c2c(-c3cccs3)n[nH]c2C1
InChIInChI=1S/C13H14N2OS/c1-13(2)6-8-11(9(16)7-13)12(15-14-8)10-4-3-5-17-10/h3-5H,6-7H2,1-2H3,(H,14,15)
InChIKeyCFRKYGGFFATMNI-UHFFFAOYSA-N
MW246.34 g/mol
LogP3.29
Rot. Bonds1

About 6,6-dimethyl-3-thiophen-2-yl-5,7-dihydro-1H-indazol-4-one

6,6-dimethyl-3-thiophen-2-yl-5,7-dihydro-1H-indazol-4-one (PubChem CID 712788) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 6,6-dimethyl-3-thiophen-2-yl-5,7-dihydro-1H-indazol-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-thiophen-2-yl-5,7-dihydro-1H-indazol-4-one
PubChem CID712788
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name6,6-dimethyl-3-thiophen-2-yl-5,7-dihydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)c2c(-c3cccs3)n[nH]c2C1
InChIInChI=1S/C13H14N2OS/c1-13(2)6-8-11(9(16)7-13)12(15-14-8)10-4-3-5-17-10/h3-5H,6-7H2,1-2H3,(H,14,15)
InChIKeyCFRKYGGFFATMNI-UHFFFAOYSA-N
XLogP3.29
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-thiophen-2-yl-5,7-dihydro-1H-indazol-4-one?
The IUPAC name of 6,6-dimethyl-3-thiophen-2-yl-5,7-dihydro-1H-indazol-4-one (CID 712788) is 6,6-dimethyl-3-thiophen-2-yl-5,7-dihydro-1H-indazol-4-one.
What is the SMILES notation for 6,6-dimethyl-3-thiophen-2-yl-5,7-dihydro-1H-indazol-4-one?
The canonical SMILES for 6,6-dimethyl-3-thiophen-2-yl-5,7-dihydro-1H-indazol-4-one is CC1(C)CC(=O)c2c(-c3cccs3)n[nH]c2C1.
What is the InChIKey of 6,6-dimethyl-3-thiophen-2-yl-5,7-dihydro-1H-indazol-4-one?
The InChIKey is CFRKYGGFFATMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-13(2)6-8-11(9(16)7-13)12(15-14-8)10-4-3-5-17-10/h3-5H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 6,6-dimethyl-3-thiophen-2-yl-5,7-dihydro-1H-indazol-4-one?
6,6-dimethyl-3-thiophen-2-yl-5,7-dihydro-1H-indazol-4-one has a molecular weight of 246.34 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-thiophen-2-yl-5,7-dihydro-1H-indazol-4-one is sourced from PubChem (CID 712788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).