3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one

C29H24ClN3O4 — CID 135935319

IUPAC3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
SMILESCC(C)C(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C29H24ClN3O4/c1-16(2)29(35)33-23(18-8-11-24-25(12-18)37-15-36-24)14-22(32-33)27-26(17-6-4-3-5-7-17)20-13-19(30)9-10-21(20)31-28(27)34/h3-13,16,23H,14-15H2,1-2H3,(H,31,34)/t23-/m0/s1
InChIKeyGCUGODRKHAKQTE-QHCPKHFHSA-N
MW513.98 g/mol
LogP5.91
Rot. Bonds4

About 3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one

3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one (PubChem CID 135935319) has the molecular formula C29H24ClN3O4 and a molecular weight of 513.98 g/mol. Its IUPAC name is 3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
PubChem CID135935319
Molecular FormulaC29H24ClN3O4
Molecular Weight513.98 g/mol
Exact Mass513.15
IUPAC Name3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
SMILESCC(C)C(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C29H24ClN3O4/c1-16(2)29(35)33-23(18-8-11-24-25(12-18)37-15-36-24)14-22(32-33)27-26(17-6-4-3-5-7-17)20-13-19(30)9-10-21(20)31-28(27)34/h3-13,16,23H,14-15H2,1-2H3,(H,31,34)/t23-/m0/s1
InChIKeyGCUGODRKHAKQTE-QHCPKHFHSA-N
XLogP5.91
TPSA83.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.98
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one 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 3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one (CID 135935319) is 3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one is CC(C)C(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The InChIKey is GCUGODRKHAKQTE-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H24ClN3O4/c1-16(2)29(35)33-23(18-8-11-24-25(12-18)37-15-36-24)14-22(32-33)27-26(17-6-4-3-5-7-17)20-13-19(30)9-10-21(20)31-28(27)34/h3-13,16,23H,14-15H2,1-2H3,(H,31,34)/t23-/m0/s1.
What are the key properties of 3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?
3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one has a molecular weight of 513.98 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 135935319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).