5-methyl-6-(4-oxocyclohexen-1-yl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C25H21N3O2 — CID 134307739

IUPAC5-methyl-6-(4-oxocyclohexen-1-yl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(-c3ccccc3)c(-c3ccccc3)[nH]n2c(=O)c1C1=CCC(=O)CC1
InChIInChI=1S/C25H21N3O2/c1-16-21(18-12-14-20(29)15-13-18)25(30)28-24(26-16)22(17-8-4-2-5-9-17)23(27-28)19-10-6-3-7-11-19/h2-12,27H,13-15H2,1H3
InChIKeyFGZKAMPARDHWMG-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.80
Rot. Bonds3

About 5-methyl-6-(4-oxocyclohexen-1-yl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-methyl-6-(4-oxocyclohexen-1-yl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 134307739) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 5-methyl-6-(4-oxocyclohexen-1-yl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-6-(4-oxocyclohexen-1-yl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID134307739
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name5-methyl-6-(4-oxocyclohexen-1-yl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(-c3ccccc3)c(-c3ccccc3)[nH]n2c(=O)c1C1=CCC(=O)CC1
InChIInChI=1S/C25H21N3O2/c1-16-21(18-12-14-20(29)15-13-18)25(30)28-24(26-16)22(17-8-4-2-5-9-17)23(27-28)19-10-6-3-7-11-19/h2-12,27H,13-15H2,1H3
InChIKeyFGZKAMPARDHWMG-UHFFFAOYSA-N
XLogP4.80
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(4-oxocyclohexen-1-yl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-6-(4-oxocyclohexen-1-yl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 134307739) is 5-methyl-6-(4-oxocyclohexen-1-yl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-6-(4-oxocyclohexen-1-yl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-6-(4-oxocyclohexen-1-yl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2c(-c3ccccc3)c(-c3ccccc3)[nH]n2c(=O)c1C1=CCC(=O)CC1.
What is the InChIKey of 5-methyl-6-(4-oxocyclohexen-1-yl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is FGZKAMPARDHWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-16-21(18-12-14-20(29)15-13-18)25(30)28-24(26-16)22(17-8-4-2-5-9-17)23(27-28)19-10-6-3-7-11-19/h2-12,27H,13-15H2,1H3.
What are the key properties of 5-methyl-6-(4-oxocyclohexen-1-yl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-methyl-6-(4-oxocyclohexen-1-yl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 395.46 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(4-oxocyclohexen-1-yl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134307739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).