3-(3,4-dimethoxyphenyl)-2-methyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one

C23H21N3O3S — CID 66504191

IUPAC3-(3,4-dimethoxyphenyl)-2-methyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(-c2c(C)nn3cc4c(nc23)CC(c2cccs2)CC4=O)cc1OC
InChIInChI=1S/C23H21N3O3S/c1-13-22(14-6-7-19(28-2)20(11-14)29-3)23-24-17-9-15(21-5-4-8-30-21)10-18(27)16(17)12-26(23)25-13/h4-8,11-12,15H,9-10H2,1-3H3
InChIKeyLKTPDVAFBXLIPX-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.70
Rot. Bonds4

About 3-(3,4-dimethoxyphenyl)-2-methyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one

3-(3,4-dimethoxyphenyl)-2-methyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one (PubChem CID 66504191) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-methyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-methyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
PubChem CID66504191
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name3-(3,4-dimethoxyphenyl)-2-methyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(-c2c(C)nn3cc4c(nc23)CC(c2cccs2)CC4=O)cc1OC
InChIInChI=1S/C23H21N3O3S/c1-13-22(14-6-7-19(28-2)20(11-14)29-3)23-24-17-9-15(21-5-4-8-30-21)10-18(27)16(17)12-26(23)25-13/h4-8,11-12,15H,9-10H2,1-3H3
InChIKeyLKTPDVAFBXLIPX-UHFFFAOYSA-N
XLogP4.70
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503619
3-(3-chlorophenyl)-2-(methoxymethyl)-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66504133
3-(3,4-dimethoxyphenyl)-2-ethyl-6-(2-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503952
2-methyl-3-phenyl-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66504011
3-(3-chlorophenyl)-2-ethyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66504132
3-(4-methoxyphenyl)-2,6-dimethyl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503689
6-(3,5-difluorophenyl)-3-(4-methoxyphenyl)-2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503874
(6R)-2-amino-6-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 27880750
6-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503569
6-(2,4-dimethoxyphenyl)-2-(methoxymethyl)-3-phenyl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503909
(6S)-2-(3-methylbutylsulfanyl)-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 25420811
2-(methoxymethyl)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503870

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-methyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-methyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one (CID 66504191) is 3-(3,4-dimethoxyphenyl)-2-methyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-methyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-methyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one is COc1ccc(-c2c(C)nn3cc4c(nc23)CC(c2cccs2)CC4=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-methyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
The InChIKey is LKTPDVAFBXLIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-13-22(14-6-7-19(28-2)20(11-14)29-3)23-24-17-9-15(21-5-4-8-30-21)10-18(27)16(17)12-26(23)25-13/h4-8,11-12,15H,9-10H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-methyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
3-(3,4-dimethoxyphenyl)-2-methyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one has a molecular weight of 419.51 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-methyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 66504191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).