3,4-dimethyl-1-(thiophen-2-ylmethyl)pyrano[3,2-d]pyrazol-6-one

C13H12N2O2S — CID 11777385

IUPAC3,4-dimethyl-1-(thiophen-2-ylmethyl)pyrano[3,2-d]pyrazol-6-one
SMILESCc1cc(=O)oc2c1c(C)nn2Cc1cccs1
InChIInChI=1S/C13H12N2O2S/c1-8-6-11(16)17-13-12(8)9(2)14-15(13)7-10-4-3-5-18-10/h3-6H,7H2,1-2H3
InChIKeyFMJZVTUXIGROSD-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.72
Rot. Bonds2

About 3,4-dimethyl-1-(thiophen-2-ylmethyl)pyrano[3,2-d]pyrazol-6-one

3,4-dimethyl-1-(thiophen-2-ylmethyl)pyrano[3,2-d]pyrazol-6-one (PubChem CID 11777385) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 3,4-dimethyl-1-(thiophen-2-ylmethyl)pyrano[3,2-d]pyrazol-6-one.

Molecular Properties

Compound Name3,4-dimethyl-1-(thiophen-2-ylmethyl)pyrano[3,2-d]pyrazol-6-one
PubChem CID11777385
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name3,4-dimethyl-1-(thiophen-2-ylmethyl)pyrano[3,2-d]pyrazol-6-one
SMILESCc1cc(=O)oc2c1c(C)nn2Cc1cccs1
InChIInChI=1S/C13H12N2O2S/c1-8-6-11(16)17-13-12(8)9(2)14-15(13)7-10-4-3-5-18-10/h3-6H,7H2,1-2H3
InChIKeyFMJZVTUXIGROSD-UHFFFAOYSA-N
XLogP2.72
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-(thiophen-2-ylmethyl)pyrano[3,2-d]pyrazol-6-one?
The IUPAC name of 3,4-dimethyl-1-(thiophen-2-ylmethyl)pyrano[3,2-d]pyrazol-6-one (CID 11777385) is 3,4-dimethyl-1-(thiophen-2-ylmethyl)pyrano[3,2-d]pyrazol-6-one.
What is the SMILES notation for 3,4-dimethyl-1-(thiophen-2-ylmethyl)pyrano[3,2-d]pyrazol-6-one?
The canonical SMILES for 3,4-dimethyl-1-(thiophen-2-ylmethyl)pyrano[3,2-d]pyrazol-6-one is Cc1cc(=O)oc2c1c(C)nn2Cc1cccs1.
What is the InChIKey of 3,4-dimethyl-1-(thiophen-2-ylmethyl)pyrano[3,2-d]pyrazol-6-one?
The InChIKey is FMJZVTUXIGROSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-8-6-11(16)17-13-12(8)9(2)14-15(13)7-10-4-3-5-18-10/h3-6H,7H2,1-2H3.
What are the key properties of 3,4-dimethyl-1-(thiophen-2-ylmethyl)pyrano[3,2-d]pyrazol-6-one?
3,4-dimethyl-1-(thiophen-2-ylmethyl)pyrano[3,2-d]pyrazol-6-one has a molecular weight of 260.32 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-(thiophen-2-ylmethyl)pyrano[3,2-d]pyrazol-6-one is sourced from PubChem (CID 11777385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).