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

C27H26F2N4O2 — CID 135656600

IUPAC9-(3,4-difluorophenyl)-N-(3,4-dimethylphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
SMILESCc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)C3c2ccc(F)c(F)c2)cc1C
InChIInChI=1S/C27H26F2N4O2/c1-14-5-7-17(9-15(14)2)31-26(35)18-13-30-33-24(16-6-8-19(28)20(29)10-16)23-21(32-25(18)33)11-27(3,4)12-22(23)34/h5-10,13,24,32H,11-12H2,1-4H3,(H,31,35)
InChIKeyIYIKRJXAOPYVKK-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.69
Rot. Bonds3

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

9-(3,4-difluorophenyl)-N-(3,4-dimethylphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide (PubChem CID 135656600) has the molecular formula C27H26F2N4O2 and a molecular weight of 476.53 g/mol. Its IUPAC name is 9-(3,4-difluorophenyl)-N-(3,4-dimethylphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name9-(3,4-difluorophenyl)-N-(3,4-dimethylphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
PubChem CID135656600
Molecular FormulaC27H26F2N4O2
Molecular Weight476.53 g/mol
Exact Mass476.20
IUPAC Name9-(3,4-difluorophenyl)-N-(3,4-dimethylphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
SMILESCc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)C3c2ccc(F)c(F)c2)cc1C
InChIInChI=1S/C27H26F2N4O2/c1-14-5-7-17(9-15(14)2)31-26(35)18-13-30-33-24(16-6-8-19(28)20(29)10-16)23-21(32-25(18)33)11-27(3,4)12-22(23)34/h5-10,13,24,32H,11-12H2,1-4H3,(H,31,35)
InChIKeyIYIKRJXAOPYVKK-UHFFFAOYSA-N
XLogP5.69
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-(4-chlorophenyl)-N-(3,4-dimethylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656715
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
(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-9-(4-methylsulfanylphenyl)-8-oxo-N-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656679
9-(4-bromophenyl)-N-(3,4-dimethylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656718
(9R)-9-(3-chlorophenyl)-N-(3,4-dimethylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 136868214
N-(3-methoxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656584
(9R)-N-(3,4-dimethylphenyl)-8-oxo-9-phenyl-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 136777315
(9R)-N-(3,4-dimethylphenyl)-9-(3-hydroxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 136848643
(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

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-difluorophenyl)-N-(3,4-dimethylphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide?
The IUPAC name of 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) is 9-(3,4-difluorophenyl)-N-(3,4-dimethylphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for 9-(3,4-difluorophenyl)-N-(3,4-dimethylphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide?
The canonical SMILES for 9-(3,4-difluorophenyl)-N-(3,4-dimethylphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide is Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)C3c2ccc(F)c(F)c2)cc1C.
What is the InChIKey of 9-(3,4-difluorophenyl)-N-(3,4-dimethylphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide?
The InChIKey is IYIKRJXAOPYVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O2/c1-14-5-7-17(9-15(14)2)31-26(35)18-13-30-33-24(16-6-8-19(28)20(29)10-16)23-21(32-25(18)33)11-27(3,4)12-22(23)34/h5-10,13,24,32H,11-12H2,1-4H3,(H,31,35).
What are the key properties of 9-(3,4-difluorophenyl)-N-(3,4-dimethylphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide?
9-(3,4-difluorophenyl)-N-(3,4-dimethylphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide has a molecular weight of 476.53 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-difluorophenyl)-N-(3,4-dimethylphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 135656600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).