3-[(3S)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one

C25H20ClN3O2 — CID 135768068

IUPAC3-[(3S)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one
SMILESCn1c(=O)c(C2=NN(c3ccccc3)[C@H](c3ccc(Cl)cc3)C2)c(O)c2ccccc21
InChIInChI=1S/C25H20ClN3O2/c1-28-21-10-6-5-9-19(21)24(30)23(25(28)31)20-15-22(16-11-13-17(26)14-12-16)29(27-20)18-7-3-2-4-8-18/h2-14,22,30H,15H2,1H3/t22-/m0/s1
InChIKeyAHLMGHWGEWXAFP-QFIPXVFZSA-N
MW429.91 g/mol
LogP5.25
Rot. Bonds3

About 3-[(3S)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one

3-[(3S)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one (PubChem CID 135768068) has the molecular formula C25H20ClN3O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is 3-[(3S)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[(3S)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one
PubChem CID135768068
Molecular FormulaC25H20ClN3O2
Molecular Weight429.91 g/mol
Exact Mass429.12
IUPAC Name3-[(3S)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one
SMILESCn1c(=O)c(C2=NN(c3ccccc3)[C@H](c3ccc(Cl)cc3)C2)c(O)c2ccccc21
InChIInChI=1S/C25H20ClN3O2/c1-28-21-10-6-5-9-19(21)24(30)23(25(28)31)20-15-22(16-11-13-17(26)14-12-16)29(27-20)18-7-3-2-4-8-18/h2-14,22,30H,15H2,1H3/t22-/m0/s1
InChIKeyAHLMGHWGEWXAFP-QFIPXVFZSA-N
XLogP5.25
TPSA57.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.91
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one?
The IUPAC name of 3-[(3S)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one (CID 135768068) is 3-[(3S)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one.
What is the SMILES notation for 3-[(3S)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one?
The canonical SMILES for 3-[(3S)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one is Cn1c(=O)c(C2=NN(c3ccccc3)[C@H](c3ccc(Cl)cc3)C2)c(O)c2ccccc21.
What is the InChIKey of 3-[(3S)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one?
The InChIKey is AHLMGHWGEWXAFP-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H20ClN3O2/c1-28-21-10-6-5-9-19(21)24(30)23(25(28)31)20-15-22(16-11-13-17(26)14-12-16)29(27-20)18-7-3-2-4-8-18/h2-14,22,30H,15H2,1H3/t22-/m0/s1.
What are the key properties of 3-[(3S)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one?
3-[(3S)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one has a molecular weight of 429.91 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one is sourced from PubChem (CID 135768068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).