6-[(3-methylphenyl)methyl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

C21H18N6O — CID 138667596

IUPAC6-[(3-methylphenyl)methyl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cccc(CN2Cc3cc4c(-c5ccnnc5)n[nH]c4cc3NC2=O)c1
InChIInChI=1S/C21H18N6O/c1-13-3-2-4-14(7-13)11-27-12-16-8-17-19(9-18(16)24-21(27)28)25-26-20(17)15-5-6-22-23-10-15/h2-10H,11-12H2,1H3,(H,24,28)(H,25,26)
InChIKeyKGLJIOLTOBKMCC-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.88
Rot. Bonds3

About 6-[(3-methylphenyl)methyl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

6-[(3-methylphenyl)methyl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 138667596) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is 6-[(3-methylphenyl)methyl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name6-[(3-methylphenyl)methyl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID138667596
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name6-[(3-methylphenyl)methyl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cccc(CN2Cc3cc4c(-c5ccnnc5)n[nH]c4cc3NC2=O)c1
InChIInChI=1S/C21H18N6O/c1-13-3-2-4-14(7-13)11-27-12-16-8-17-19(9-18(16)24-21(27)28)25-26-20(17)15-5-6-22-23-10-15/h2-10H,11-12H2,1H3,(H,24,28)(H,25,26)
InChIKeyKGLJIOLTOBKMCC-UHFFFAOYSA-N
XLogP3.88
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3,5-difluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101301
6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101116
3-(2-methyl-4-pyridinyl)-6-[1-(2-phenylethyl)azetidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101373
6-[(3S)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101382
6-(4,4-difluorocyclohexyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101259
3-(2-methyl-4-pyridinyl)-6-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137170196
5-methyl-1-[(3-methylphenyl)methyl]-1,3-diazinane-2,4-dione
CID 76875693
6-[1-(4-fluorophenyl)-2-methoxyethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137090774
6-[(3S,4R)-1-(2-hydroxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 136952439
6-benzyl-3-(2-fluoro-4-pyridinyl)-1,5,6,9-tetrahydropyrazolo[4,5-h][3,1]benzoxazepin-8-one
CID 155033045
1-[(3-methylphenyl)methyl]-4-(2-pyrazol-1-ylethyl)piperazin-2-one
CID 171328542
6-[(3S,4R)-4-methyl-1-(oxan-4-yl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 139520349

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methylphenyl)methyl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 6-[(3-methylphenyl)methyl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 138667596) is 6-[(3-methylphenyl)methyl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.
What is the SMILES notation for 6-[(3-methylphenyl)methyl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 6-[(3-methylphenyl)methyl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is Cc1cccc(CN2Cc3cc4c(-c5ccnnc5)n[nH]c4cc3NC2=O)c1.
What is the InChIKey of 6-[(3-methylphenyl)methyl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is KGLJIOLTOBKMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O/c1-13-3-2-4-14(7-13)11-27-12-16-8-17-19(9-18(16)24-21(27)28)25-26-20(17)15-5-6-22-23-10-15/h2-10H,11-12H2,1H3,(H,24,28)(H,25,26).
What are the key properties of 6-[(3-methylphenyl)methyl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
6-[(3-methylphenyl)methyl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 370.42 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methylphenyl)methyl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 138667596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).