1-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazol-3-yl]ethanone

C17H16N4O — CID 135403054

IUPAC1-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(C)cc2)c2c1CCc1[nH]ncc1-2
InChIInChI=1S/C17H16N4O/c1-10-3-5-12(6-4-10)21-17-13(16(20-21)11(2)22)7-8-15-14(17)9-18-19-15/h3-6,9H,7-8H2,1-2H3,(H,18,19)
InChIKeyIOQPFCDWTIHSCW-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.87
Rot. Bonds2

About 1-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazol-3-yl]ethanone

1-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazol-3-yl]ethanone (PubChem CID 135403054) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazol-3-yl]ethanone
PubChem CID135403054
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name1-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(C)cc2)c2c1CCc1[nH]ncc1-2
InChIInChI=1S/C17H16N4O/c1-10-3-5-12(6-4-10)21-17-13(16(20-21)11(2)22)7-8-15-14(17)9-18-19-15/h3-6,9H,7-8H2,1-2H3,(H,18,19)
InChIKeyIOQPFCDWTIHSCW-UHFFFAOYSA-N
XLogP2.87
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazol-3-yl]ethanone?
The IUPAC name of 1-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazol-3-yl]ethanone (CID 135403054) is 1-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazol-3-yl]ethanone?
The canonical SMILES for 1-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazol-3-yl]ethanone is CC(=O)c1nn(-c2ccc(C)cc2)c2c1CCc1[nH]ncc1-2.
What is the InChIKey of 1-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazol-3-yl]ethanone?
The InChIKey is IOQPFCDWTIHSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-10-3-5-12(6-4-10)21-17-13(16(20-21)11(2)22)7-8-15-14(17)9-18-19-15/h3-6,9H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 1-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazol-3-yl]ethanone?
1-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazol-3-yl]ethanone has a molecular weight of 292.34 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazol-3-yl]ethanone is sourced from PubChem (CID 135403054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).