1-[[(3S)-5-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione

C24H17BrClN3O2 — CID 41038477

IUPAC1-[[(3S)-5-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CN2N=C(c3ccc(Br)cc3)C[C@H]2c2ccccc2Cl)c2ccccc21
InChIInChI=1S/C24H17BrClN3O2/c25-16-11-9-15(10-12-16)20-13-22(17-5-1-3-7-19(17)26)29(27-20)14-28-21-8-4-2-6-18(21)23(30)24(28)31/h1-12,22H,13-14H2/t22-/m0/s1
InChIKeyBPVMAHDFDQQQGF-QFIPXVFZSA-N
MW494.78 g/mol
LogP5.44
Rot. Bonds4

About 1-[[(3S)-5-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione

1-[[(3S)-5-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione (PubChem CID 41038477) has the molecular formula C24H17BrClN3O2 and a molecular weight of 494.78 g/mol. Its IUPAC name is 1-[[(3S)-5-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[[(3S)-5-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
PubChem CID41038477
Molecular FormulaC24H17BrClN3O2
Molecular Weight494.78 g/mol
Exact Mass493.02
IUPAC Name1-[[(3S)-5-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CN2N=C(c3ccc(Br)cc3)C[C@H]2c2ccccc2Cl)c2ccccc21
InChIInChI=1S/C24H17BrClN3O2/c25-16-11-9-15(10-12-16)20-13-22(17-5-1-3-7-19(17)26)29(27-20)14-28-21-8-4-2-6-18(21)23(30)24(28)31/h1-12,22H,13-14H2/t22-/m0/s1
InChIKeyBPVMAHDFDQQQGF-QFIPXVFZSA-N
XLogP5.44
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.78
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[[(3S)-5-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

1-[[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]methyl]-5-bromoindole-2,3-dione
CID 99651698
1-[[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
CID 40786079
6-bromo-1-[[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
CID 99803066
6-bromo-1-[[5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
CID 119037555
1-[2-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione
CID 66489035
1-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione
CID 66488716
(7aR)-6-(4-bromophenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one
CID 51567684
1-[[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
CID 7677451
5-(4-bromophenyl)-7-(2-chlorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 75637505
(3S)-3-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2-fluorophenyl)-3,4-dihydropyrazole
CID 7720074
3-(4-bromophenyl)-5-(2-chlorophenyl)-2-(2-fluorophenyl)-3,4-dihydropyrazole
CID 3143263
1-[[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
CID 7678137

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-5-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione?
The IUPAC name of 1-[[(3S)-5-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione (CID 41038477) is 1-[[(3S)-5-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 1-[[(3S)-5-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione?
The canonical SMILES for 1-[[(3S)-5-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione is O=C1C(=O)N(CN2N=C(c3ccc(Br)cc3)C[C@H]2c2ccccc2Cl)c2ccccc21.
What is the InChIKey of 1-[[(3S)-5-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione?
The InChIKey is BPVMAHDFDQQQGF-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H17BrClN3O2/c25-16-11-9-15(10-12-16)20-13-22(17-5-1-3-7-19(17)26)29(27-20)14-28-21-8-4-2-6-18(21)23(30)24(28)31/h1-12,22H,13-14H2/t22-/m0/s1.
What are the key properties of 1-[[(3S)-5-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione?
1-[[(3S)-5-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione has a molecular weight of 494.78 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-5-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 41038477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).