3-methyl-1-(3-methylphenyl)isochromeno[3,4-d]pyrazol-5-one

C18H14N2O2 — CID 66574085

IUPAC3-methyl-1-(3-methylphenyl)isochromeno[3,4-d]pyrazol-5-one
SMILESCc1cccc(-n2nc(C)c3oc(=O)c4ccccc4c32)c1
InChIInChI=1S/C18H14N2O2/c1-11-6-5-7-13(10-11)20-16-14-8-3-4-9-15(14)18(21)22-17(16)12(2)19-20/h3-10H,1-2H3
InChIKeyKICKQAPWGKQIQI-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.75
Rot. Bonds1

About 3-methyl-1-(3-methylphenyl)isochromeno[3,4-d]pyrazol-5-one

3-methyl-1-(3-methylphenyl)isochromeno[3,4-d]pyrazol-5-one (PubChem CID 66574085) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-methyl-1-(3-methylphenyl)isochromeno[3,4-d]pyrazol-5-one.

Molecular Properties

Compound Name3-methyl-1-(3-methylphenyl)isochromeno[3,4-d]pyrazol-5-one
PubChem CID66574085
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name3-methyl-1-(3-methylphenyl)isochromeno[3,4-d]pyrazol-5-one
SMILESCc1cccc(-n2nc(C)c3oc(=O)c4ccccc4c32)c1
InChIInChI=1S/C18H14N2O2/c1-11-6-5-7-13(10-11)20-16-14-8-3-4-9-15(14)18(21)22-17(16)12(2)19-20/h3-10H,1-2H3
InChIKeyKICKQAPWGKQIQI-UHFFFAOYSA-N
XLogP3.75
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylphenyl)isochromeno[3,4-d]pyrazol-5-one?
The IUPAC name of 3-methyl-1-(3-methylphenyl)isochromeno[3,4-d]pyrazol-5-one (CID 66574085) is 3-methyl-1-(3-methylphenyl)isochromeno[3,4-d]pyrazol-5-one.
What is the SMILES notation for 3-methyl-1-(3-methylphenyl)isochromeno[3,4-d]pyrazol-5-one?
The canonical SMILES for 3-methyl-1-(3-methylphenyl)isochromeno[3,4-d]pyrazol-5-one is Cc1cccc(-n2nc(C)c3oc(=O)c4ccccc4c32)c1.
What is the InChIKey of 3-methyl-1-(3-methylphenyl)isochromeno[3,4-d]pyrazol-5-one?
The InChIKey is KICKQAPWGKQIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c1-11-6-5-7-13(10-11)20-16-14-8-3-4-9-15(14)18(21)22-17(16)12(2)19-20/h3-10H,1-2H3.
What are the key properties of 3-methyl-1-(3-methylphenyl)isochromeno[3,4-d]pyrazol-5-one?
3-methyl-1-(3-methylphenyl)isochromeno[3,4-d]pyrazol-5-one has a molecular weight of 290.32 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylphenyl)isochromeno[3,4-d]pyrazol-5-one is sourced from PubChem (CID 66574085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).