(9R)-9-(2,4-dichlorophenyl)-N-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide

C23H17Cl2FN4O2 — CID 136868187

IUPAC(9R)-9-(2,4-dichlorophenyl)-N-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
SMILESO=C1CCCC2=C1[C@H](c1ccc(Cl)cc1Cl)n1ncc(C(=O)Nc3ccc(F)cc3)c1N2
InChIInChI=1S/C23H17Cl2FN4O2/c24-12-4-9-15(17(25)10-12)21-20-18(2-1-3-19(20)31)29-22-16(11-27-30(21)22)23(32)28-14-7-5-13(26)6-8-14/h4-11,21,29H,1-3H2,(H,28,32)/t21-/m0/s1
InChIKeyKAJVCKOCGLMZEE-NRFANRHFSA-N
MW471.32 g/mol
LogP5.60
Rot. Bonds3

About (9R)-9-(2,4-dichlorophenyl)-N-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide

(9R)-9-(2,4-dichlorophenyl)-N-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide (PubChem CID 136868187) has the molecular formula C23H17Cl2FN4O2 and a molecular weight of 471.32 g/mol. Its IUPAC name is (9R)-9-(2,4-dichlorophenyl)-N-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name(9R)-9-(2,4-dichlorophenyl)-N-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
PubChem CID136868187
Molecular FormulaC23H17Cl2FN4O2
Molecular Weight471.32 g/mol
Exact Mass470.07
IUPAC Name(9R)-9-(2,4-dichlorophenyl)-N-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
SMILESO=C1CCCC2=C1[C@H](c1ccc(Cl)cc1Cl)n1ncc(C(=O)Nc3ccc(F)cc3)c1N2
InChIInChI=1S/C23H17Cl2FN4O2/c24-12-4-9-15(17(25)10-12)21-20-18(2-1-3-19(20)31)29-22-16(11-27-30(21)22)23(32)28-14-7-5-13(26)6-8-14/h4-11,21,29H,1-3H2,(H,28,32)/t21-/m0/s1
InChIKeyKAJVCKOCGLMZEE-NRFANRHFSA-N
XLogP5.60
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.32
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9R)-9-(2,4-dichlorophenyl)-N-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(2,4-dichlorophenyl)-N-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide?
The IUPAC name of (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) is (9R)-9-(2,4-dichlorophenyl)-N-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for (9R)-9-(2,4-dichlorophenyl)-N-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide?
The canonical SMILES for (9R)-9-(2,4-dichlorophenyl)-N-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide is O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1Cl)n1ncc(C(=O)Nc3ccc(F)cc3)c1N2.
What is the InChIKey of (9R)-9-(2,4-dichlorophenyl)-N-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide?
The InChIKey is KAJVCKOCGLMZEE-NRFANRHFSA-N. The full InChI is InChI=1S/C23H17Cl2FN4O2/c24-12-4-9-15(17(25)10-12)21-20-18(2-1-3-19(20)31)29-22-16(11-27-30(21)22)23(32)28-14-7-5-13(26)6-8-14/h4-11,21,29H,1-3H2,(H,28,32)/t21-/m0/s1.
What are the key properties of (9R)-9-(2,4-dichlorophenyl)-N-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide?
(9R)-9-(2,4-dichlorophenyl)-N-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide has a molecular weight of 471.32 g/mol, XLogP of 5.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(2,4-dichlorophenyl)-N-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 136868187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).