ethyl 6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxylate

C21H23N3O3 — CID 137234501

IUPACethyl 6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxylate
SMILESCCOC(=O)c1cnn2c1NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1
InChIInChI=1S/C21H23N3O3/c1-4-27-20(26)14-12-22-24-18(13-8-6-5-7-9-13)17-15(23-19(14)24)10-21(2,3)11-16(17)25/h5-9,12,18,23H,4,10-11H2,1-3H3
InChIKeyAGTGRLBKTDFRPM-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.72
Rot. Bonds3

About ethyl 6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxylate

ethyl 6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxylate (PubChem CID 137234501) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl 6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxylate
PubChem CID137234501
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Nameethyl 6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxylate
SMILESCCOC(=O)c1cnn2c1NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1
InChIInChI=1S/C21H23N3O3/c1-4-27-20(26)14-12-22-24-18(13-8-6-5-7-9-13)17-15(23-19(14)24)10-21(2,3)11-16(17)25/h5-9,12,18,23H,4,10-11H2,1-3H3
InChIKeyAGTGRLBKTDFRPM-UHFFFAOYSA-N
XLogP3.72
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxylate with MolForge

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Related Compounds

6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135658721
(9R)-6,6-dimethyl-8-oxo-N,9-diphenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 136868032
6,6-dimethyl-N-(4-methylphenyl)-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656570
(9R)-6,6-dimethyl-N-(3-methylphenyl)-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 136868036
6,6-dimethyl-8-oxo-N-phenyl-9-pyridin-4-yl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135969893
methyl 8-oxo-9-phenyl-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxylate
CID 135658796
6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile
CID 135658351
6,6-dimethyl-9-(4-methylsulfanylphenyl)-8-oxo-N-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656679
(9R)-6,6-dimethyl-N-(2-methylphenyl)-9-(3-methylphenyl)-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 136777332
N-(3-methoxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656584
9-(3,4-difluorophenyl)-N-(3,4-dimethylphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656600
N-(2-methylphenyl)-8-oxo-9-phenyl-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656580

Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxylate?
The IUPAC name of ethyl 6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxylate (CID 137234501) is ethyl 6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxylate is CCOC(=O)c1cnn2c1NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1.
What is the InChIKey of ethyl 6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxylate?
The InChIKey is AGTGRLBKTDFRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-4-27-20(26)14-12-22-24-18(13-8-6-5-7-9-13)17-15(23-19(14)24)10-21(2,3)11-16(17)25/h5-9,12,18,23H,4,10-11H2,1-3H3.
What are the key properties of ethyl 6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxylate?
ethyl 6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 137234501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).