3-methyl-1-(4-methylphenyl)-4,5,6,7a-tetrahydro-3aH-pyrazolo[3,4-c]pyridin-7-one

C14H17N3O — CID 20816143

IUPAC3-methyl-1-(4-methylphenyl)-4,5,6,7a-tetrahydro-3aH-pyrazolo[3,4-c]pyridin-7-one
SMILESCC1=NN(c2ccc(C)cc2)C2C(=O)NCCC12
InChIInChI=1S/C14H17N3O/c1-9-3-5-11(6-4-9)17-13-12(10(2)16-17)7-8-15-14(13)18/h3-6,12-13H,7-8H2,1-2H3,(H,15,18)
InChIKeyDEAIKVZCBLWKDX-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.70
Rot. Bonds1

About 3-methyl-1-(4-methylphenyl)-4,5,6,7a-tetrahydro-3aH-pyrazolo[3,4-c]pyridin-7-one

3-methyl-1-(4-methylphenyl)-4,5,6,7a-tetrahydro-3aH-pyrazolo[3,4-c]pyridin-7-one (PubChem CID 20816143) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-methyl-1-(4-methylphenyl)-4,5,6,7a-tetrahydro-3aH-pyrazolo[3,4-c]pyridin-7-one.

Molecular Properties

Compound Name3-methyl-1-(4-methylphenyl)-4,5,6,7a-tetrahydro-3aH-pyrazolo[3,4-c]pyridin-7-one
PubChem CID20816143
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name3-methyl-1-(4-methylphenyl)-4,5,6,7a-tetrahydro-3aH-pyrazolo[3,4-c]pyridin-7-one
SMILESCC1=NN(c2ccc(C)cc2)C2C(=O)NCCC12
InChIInChI=1S/C14H17N3O/c1-9-3-5-11(6-4-9)17-13-12(10(2)16-17)7-8-15-14(13)18/h3-6,12-13H,7-8H2,1-2H3,(H,15,18)
InChIKeyDEAIKVZCBLWKDX-UHFFFAOYSA-N
XLogP1.70
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylphenyl)-4,5,6,7a-tetrahydro-3aH-pyrazolo[3,4-c]pyridin-7-one?
The IUPAC name of 3-methyl-1-(4-methylphenyl)-4,5,6,7a-tetrahydro-3aH-pyrazolo[3,4-c]pyridin-7-one (CID 20816143) is 3-methyl-1-(4-methylphenyl)-4,5,6,7a-tetrahydro-3aH-pyrazolo[3,4-c]pyridin-7-one.
What is the SMILES notation for 3-methyl-1-(4-methylphenyl)-4,5,6,7a-tetrahydro-3aH-pyrazolo[3,4-c]pyridin-7-one?
The canonical SMILES for 3-methyl-1-(4-methylphenyl)-4,5,6,7a-tetrahydro-3aH-pyrazolo[3,4-c]pyridin-7-one is CC1=NN(c2ccc(C)cc2)C2C(=O)NCCC12.
What is the InChIKey of 3-methyl-1-(4-methylphenyl)-4,5,6,7a-tetrahydro-3aH-pyrazolo[3,4-c]pyridin-7-one?
The InChIKey is DEAIKVZCBLWKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-9-3-5-11(6-4-9)17-13-12(10(2)16-17)7-8-15-14(13)18/h3-6,12-13H,7-8H2,1-2H3,(H,15,18).
What are the key properties of 3-methyl-1-(4-methylphenyl)-4,5,6,7a-tetrahydro-3aH-pyrazolo[3,4-c]pyridin-7-one?
3-methyl-1-(4-methylphenyl)-4,5,6,7a-tetrahydro-3aH-pyrazolo[3,4-c]pyridin-7-one has a molecular weight of 243.31 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylphenyl)-4,5,6,7a-tetrahydro-3aH-pyrazolo[3,4-c]pyridin-7-one is sourced from PubChem (CID 20816143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).