1-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C29H27N7O — CID 60500297

IUPAC1-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CN(C)Cc3cn(-c4ccccc4)nc3-c3ccccc3)n21
InChIInChI=1S/C29H27N7O/c1-20-14-15-25-24(16-20)28(37)34(3)29-31-30-26(36(25)29)19-33(2)17-22-18-35(23-12-8-5-9-13-23)32-27(22)21-10-6-4-7-11-21/h4-16,18H,17,19H2,1-3H3
InChIKeyQABKONCACGFMSU-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.37
Rot. Bonds6

About 1-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 60500297) has the molecular formula C29H27N7O and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID60500297
Molecular FormulaC29H27N7O
Molecular Weight489.58 g/mol
Exact Mass489.23
IUPAC Name1-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CN(C)Cc3cn(-c4ccccc4)nc3-c3ccccc3)n21
InChIInChI=1S/C29H27N7O/c1-20-14-15-25-24(16-20)28(37)34(3)29-31-30-26(36(25)29)19-33(2)17-22-18-35(23-12-8-5-9-13-23)32-27(22)21-10-6-4-7-11-21/h4-16,18H,17,19H2,1-3H3
InChIKeyQABKONCACGFMSU-UHFFFAOYSA-N
XLogP4.37
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 60500297) is 1-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc2c(c1)c(=O)n(C)c1nnc(CN(C)Cc3cn(-c4ccccc4)nc3-c3ccccc3)n21.
What is the InChIKey of 1-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is QABKONCACGFMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O/c1-20-14-15-25-24(16-20)28(37)34(3)29-31-30-26(36(25)29)19-33(2)17-22-18-35(23-12-8-5-9-13-23)32-27(22)21-10-6-4-7-11-21/h4-16,18H,17,19H2,1-3H3.
What are the key properties of 1-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 489.58 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 60500297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).