6,6-dimethyl-9-(4-methylsulfanylphenyl)-8-oxo-N-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide

C26H26N4O2S — CID 135656679

IUPAC6,6-dimethyl-9-(4-methylsulfanylphenyl)-8-oxo-N-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
SMILESCSc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccccc4)cnn32)cc1
InChIInChI=1S/C26H26N4O2S/c1-26(2)13-20-22(21(31)14-26)23(16-9-11-18(33-3)12-10-16)30-24(29-20)19(15-27-30)25(32)28-17-7-5-4-6-8-17/h4-12,15,23,29H,13-14H2,1-3H3,(H,28,32)
InChIKeyMGZTZLYUPIDHGV-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.52
Rot. Bonds4

About 6,6-dimethyl-9-(4-methylsulfanylphenyl)-8-oxo-N-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide

6,6-dimethyl-9-(4-methylsulfanylphenyl)-8-oxo-N-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide (PubChem CID 135656679) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 6,6-dimethyl-9-(4-methylsulfanylphenyl)-8-oxo-N-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name6,6-dimethyl-9-(4-methylsulfanylphenyl)-8-oxo-N-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
PubChem CID135656679
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name6,6-dimethyl-9-(4-methylsulfanylphenyl)-8-oxo-N-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
SMILESCSc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccccc4)cnn32)cc1
InChIInChI=1S/C26H26N4O2S/c1-26(2)13-20-22(21(31)14-26)23(16-9-11-18(33-3)12-10-16)30-24(29-20)19(15-27-30)25(32)28-17-7-5-4-6-8-17/h4-12,15,23,29H,13-14H2,1-3H3,(H,28,32)
InChIKeyMGZTZLYUPIDHGV-UHFFFAOYSA-N
XLogP5.52
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6,6-dimethyl-9-(4-methylsulfanylphenyl)-8-oxo-N-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide with MolForge

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Related Compounds

(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-8-oxo-N-phenyl-9-pyridin-4-yl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135969893
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-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135658721
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
9-(4-hydroxyphenyl)-8-oxo-N-phenyl-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656677
ethyl 6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxylate
CID 137234501
(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
6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile
CID 135658351
(9R)-N-(3,4-dimethylphenyl)-8-oxo-9-phenyl-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 136777315

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-9-(4-methylsulfanylphenyl)-8-oxo-N-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide?
The IUPAC name of 6,6-dimethyl-9-(4-methylsulfanylphenyl)-8-oxo-N-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide (CID 135656679) is 6,6-dimethyl-9-(4-methylsulfanylphenyl)-8-oxo-N-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for 6,6-dimethyl-9-(4-methylsulfanylphenyl)-8-oxo-N-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide?
The canonical SMILES for 6,6-dimethyl-9-(4-methylsulfanylphenyl)-8-oxo-N-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide is CSc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccccc4)cnn32)cc1.
What is the InChIKey of 6,6-dimethyl-9-(4-methylsulfanylphenyl)-8-oxo-N-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide?
The InChIKey is MGZTZLYUPIDHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-26(2)13-20-22(21(31)14-26)23(16-9-11-18(33-3)12-10-16)30-24(29-20)19(15-27-30)25(32)28-17-7-5-4-6-8-17/h4-12,15,23,29H,13-14H2,1-3H3,(H,28,32).
What are the key properties of 6,6-dimethyl-9-(4-methylsulfanylphenyl)-8-oxo-N-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide?
6,6-dimethyl-9-(4-methylsulfanylphenyl)-8-oxo-N-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide has a molecular weight of 458.59 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-9-(4-methylsulfanylphenyl)-8-oxo-N-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 135656679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).