2,6,6-trimethyl-9-methylsulfanyl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one

C14H17N3OS — CID 618084

IUPAC2,6,6-trimethyl-9-methylsulfanyl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one
SMILESCSc1c2c(nc3cc(C)nn13)CC(C)(C)CC2=O
InChIInChI=1S/C14H17N3OS/c1-8-5-11-15-9-6-14(2,3)7-10(18)12(9)13(19-4)17(11)16-8/h5H,6-7H2,1-4H3
InChIKeyPXRVCDOGMINGOC-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.91
Rot. Bonds1

About 2,6,6-trimethyl-9-methylsulfanyl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one

2,6,6-trimethyl-9-methylsulfanyl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one (PubChem CID 618084) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2,6,6-trimethyl-9-methylsulfanyl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2,6,6-trimethyl-9-methylsulfanyl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one
PubChem CID618084
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2,6,6-trimethyl-9-methylsulfanyl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one
SMILESCSc1c2c(nc3cc(C)nn13)CC(C)(C)CC2=O
InChIInChI=1S/C14H17N3OS/c1-8-5-11-15-9-6-14(2,3)7-10(18)12(9)13(19-4)17(11)16-8/h5H,6-7H2,1-4H3
InChIKeyPXRVCDOGMINGOC-UHFFFAOYSA-N
XLogP2.91
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-9-methylsulfanyl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2,6,6-trimethyl-9-methylsulfanyl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one (CID 618084) is 2,6,6-trimethyl-9-methylsulfanyl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2,6,6-trimethyl-9-methylsulfanyl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2,6,6-trimethyl-9-methylsulfanyl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one is CSc1c2c(nc3cc(C)nn13)CC(C)(C)CC2=O.
What is the InChIKey of 2,6,6-trimethyl-9-methylsulfanyl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one?
The InChIKey is PXRVCDOGMINGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-8-5-11-15-9-6-14(2,3)7-10(18)12(9)13(19-4)17(11)16-8/h5H,6-7H2,1-4H3.
What are the key properties of 2,6,6-trimethyl-9-methylsulfanyl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one?
2,6,6-trimethyl-9-methylsulfanyl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one has a molecular weight of 275.38 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-9-methylsulfanyl-5,7-dihydropyrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 618084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).