3,5-dimethyl-1-phenyl-5,6-dihydropyrano[3,2-d]pyrazol-4-one

C14H14N2O2 — CID 13068072

IUPAC3,5-dimethyl-1-phenyl-5,6-dihydropyrano[3,2-d]pyrazol-4-one
SMILESCc1nn(-c2ccccc2)c2c1C(=O)C(C)CO2
InChIInChI=1S/C14H14N2O2/c1-9-8-18-14-12(13(9)17)10(2)15-16(14)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
InChIKeyQLSIURQDDSZAFS-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.39
Rot. Bonds1

About 3,5-dimethyl-1-phenyl-5,6-dihydropyrano[3,2-d]pyrazol-4-one

3,5-dimethyl-1-phenyl-5,6-dihydropyrano[3,2-d]pyrazol-4-one (PubChem CID 13068072) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 3,5-dimethyl-1-phenyl-5,6-dihydropyrano[3,2-d]pyrazol-4-one.

Molecular Properties

Compound Name3,5-dimethyl-1-phenyl-5,6-dihydropyrano[3,2-d]pyrazol-4-one
PubChem CID13068072
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name3,5-dimethyl-1-phenyl-5,6-dihydropyrano[3,2-d]pyrazol-4-one
SMILESCc1nn(-c2ccccc2)c2c1C(=O)C(C)CO2
InChIInChI=1S/C14H14N2O2/c1-9-8-18-14-12(13(9)17)10(2)15-16(14)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
InChIKeyQLSIURQDDSZAFS-UHFFFAOYSA-N
XLogP2.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-phenyl-5,6-dihydropyrano[3,2-d]pyrazol-4-one?
The IUPAC name of 3,5-dimethyl-1-phenyl-5,6-dihydropyrano[3,2-d]pyrazol-4-one (CID 13068072) is 3,5-dimethyl-1-phenyl-5,6-dihydropyrano[3,2-d]pyrazol-4-one.
What is the SMILES notation for 3,5-dimethyl-1-phenyl-5,6-dihydropyrano[3,2-d]pyrazol-4-one?
The canonical SMILES for 3,5-dimethyl-1-phenyl-5,6-dihydropyrano[3,2-d]pyrazol-4-one is Cc1nn(-c2ccccc2)c2c1C(=O)C(C)CO2.
What is the InChIKey of 3,5-dimethyl-1-phenyl-5,6-dihydropyrano[3,2-d]pyrazol-4-one?
The InChIKey is QLSIURQDDSZAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-9-8-18-14-12(13(9)17)10(2)15-16(14)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3.
What are the key properties of 3,5-dimethyl-1-phenyl-5,6-dihydropyrano[3,2-d]pyrazol-4-one?
3,5-dimethyl-1-phenyl-5,6-dihydropyrano[3,2-d]pyrazol-4-one has a molecular weight of 242.28 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-phenyl-5,6-dihydropyrano[3,2-d]pyrazol-4-one is sourced from PubChem (CID 13068072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).