(9R)-9-(3-chlorophenyl)-N-(3,4-dimethylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide

C25H23ClN4O2 — CID 136868214

IUPAC(9R)-9-(3-chlorophenyl)-N-(3,4-dimethylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
SMILESCc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@H]3c2cccc(Cl)c2)cc1C
InChIInChI=1S/C25H23ClN4O2/c1-14-9-10-18(11-15(14)2)28-25(32)19-13-27-30-23(16-5-3-6-17(26)12-16)22-20(29-24(19)30)7-4-8-21(22)31/h3,5-6,9-13,23,29H,4,7-8H2,1-2H3,(H,28,32)/t23-/m1/s1
InChIKeyGJBWFJYMGUYKTH-HSZRJFAPSA-N
MW446.94 g/mol
LogP5.43
Rot. Bonds3

About (9R)-9-(3-chlorophenyl)-N-(3,4-dimethylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide

(9R)-9-(3-chlorophenyl)-N-(3,4-dimethylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide (PubChem CID 136868214) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is (9R)-9-(3-chlorophenyl)-N-(3,4-dimethylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name(9R)-9-(3-chlorophenyl)-N-(3,4-dimethylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
PubChem CID136868214
Molecular FormulaC25H23ClN4O2
Molecular Weight446.94 g/mol
Exact Mass446.15
IUPAC Name(9R)-9-(3-chlorophenyl)-N-(3,4-dimethylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
SMILESCc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@H]3c2cccc(Cl)c2)cc1C
InChIInChI=1S/C25H23ClN4O2/c1-14-9-10-18(11-15(14)2)28-25(32)19-13-27-30-23(16-5-3-6-17(26)12-16)22-20(29-24(19)30)7-4-8-21(22)31/h3,5-6,9-13,23,29H,4,7-8H2,1-2H3,(H,28,32)/t23-/m1/s1
InChIKeyGJBWFJYMGUYKTH-HSZRJFAPSA-N
XLogP5.43
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.94
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
9-(4-chlorophenyl)-N-(3,4-dimethylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656715
(9R)-N-(3,4-dimethylphenyl)-8-oxo-9-phenyl-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 136777315
9-(4-bromophenyl)-N-(3,4-dimethylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656718
N-(3,4-dimethylphenyl)-9-(2-methylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656714
(9R)-9-(3-hydroxyphenyl)-N-(2-methylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 136777343
N-(2-methylphenyl)-8-oxo-9-phenyl-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656580
(9R)-9-(2,4-dichlorophenyl)-N-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 136868187
9-(2-methylphenyl)-N-(3-methylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656673
9-(4-hydroxyphenyl)-N-(4-methylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656548
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-ethylphenyl)-N-(4-methylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656662

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(3-chlorophenyl)-N-(3,4-dimethylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide?
The IUPAC name of (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) is (9R)-9-(3-chlorophenyl)-N-(3,4-dimethylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for (9R)-9-(3-chlorophenyl)-N-(3,4-dimethylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide?
The canonical SMILES for (9R)-9-(3-chlorophenyl)-N-(3,4-dimethylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide is Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@H]3c2cccc(Cl)c2)cc1C.
What is the InChIKey of (9R)-9-(3-chlorophenyl)-N-(3,4-dimethylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide?
The InChIKey is GJBWFJYMGUYKTH-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c1-14-9-10-18(11-15(14)2)28-25(32)19-13-27-30-23(16-5-3-6-17(26)12-16)22-20(29-24(19)30)7-4-8-21(22)31/h3,5-6,9-13,23,29H,4,7-8H2,1-2H3,(H,28,32)/t23-/m1/s1.
What are the key properties of (9R)-9-(3-chlorophenyl)-N-(3,4-dimethylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide?
(9R)-9-(3-chlorophenyl)-N-(3,4-dimethylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide has a molecular weight of 446.94 g/mol, XLogP of 5.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(3-chlorophenyl)-N-(3,4-dimethylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 136868214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).