1-[[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]methyl]-5-bromoindole-2,3-dione

C24H16Br3N3O2 — CID 99651698

IUPAC1-[[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]methyl]-5-bromoindole-2,3-dione
SMILESO=C1C(=O)N(CN2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccc(Br)cc2)c2ccc(Br)cc21
InChIInChI=1S/C24H16Br3N3O2/c25-16-5-1-14(2-6-16)20-12-22(15-3-7-17(26)8-4-15)30(28-20)13-29-21-10-9-18(27)11-19(21)23(31)24(29)32/h1-11,22H,12-13H2/t22-/m1/s1
InChIKeyYVJWRFAHMQEOLA-JOCHJYFZSA-N
MW618.12 g/mol
LogP6.31
Rot. Bonds4

About 1-[[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]methyl]-5-bromoindole-2,3-dione

1-[[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]methyl]-5-bromoindole-2,3-dione (PubChem CID 99651698) has the molecular formula C24H16Br3N3O2 and a molecular weight of 618.12 g/mol. Its IUPAC name is 1-[[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]methyl]-5-bromoindole-2,3-dione.

Molecular Properties

Compound Name1-[[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]methyl]-5-bromoindole-2,3-dione
PubChem CID99651698
Molecular FormulaC24H16Br3N3O2
Molecular Weight618.12 g/mol
Exact Mass614.88
IUPAC Name1-[[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]methyl]-5-bromoindole-2,3-dione
SMILESO=C1C(=O)N(CN2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccc(Br)cc2)c2ccc(Br)cc21
InChIInChI=1S/C24H16Br3N3O2/c25-16-5-1-14(2-6-16)20-12-22(15-3-7-17(26)8-4-15)30(28-20)13-29-21-10-9-18(27)11-19(21)23(31)24(29)32/h1-11,22H,12-13H2/t22-/m1/s1
InChIKeyYVJWRFAHMQEOLA-JOCHJYFZSA-N
XLogP6.31
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.12
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[[(3S)-5-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
CID 41038477
1-[[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
CID 40786079
1-[[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
CID 7677451
1-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione
CID 66488716
1-[[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
CID 7678137
5-bromo-1-[5-(5-bromo-2,3-dioxoindol-1-yl)pentyl]indole-2,3-dione
CID 139227607
5-bromo-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indole-2,3-dione
CID 3658866
1-[2-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione
CID 66489035
5-bromo-1-[(4-methylphenyl)methyl]indole-2,3-dione
CID 3598956
2,3-bis(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole
CID 3142862

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]methyl]-5-bromoindole-2,3-dione?
The IUPAC name of 1-[[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]methyl]-5-bromoindole-2,3-dione (CID 99651698) is 1-[[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]methyl]-5-bromoindole-2,3-dione.
What is the SMILES notation for 1-[[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]methyl]-5-bromoindole-2,3-dione?
The canonical SMILES for 1-[[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]methyl]-5-bromoindole-2,3-dione is O=C1C(=O)N(CN2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccc(Br)cc2)c2ccc(Br)cc21.
What is the InChIKey of 1-[[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]methyl]-5-bromoindole-2,3-dione?
The InChIKey is YVJWRFAHMQEOLA-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H16Br3N3O2/c25-16-5-1-14(2-6-16)20-12-22(15-3-7-17(26)8-4-15)30(28-20)13-29-21-10-9-18(27)11-19(21)23(31)24(29)32/h1-11,22H,12-13H2/t22-/m1/s1.
What are the key properties of 1-[[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]methyl]-5-bromoindole-2,3-dione?
1-[[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]methyl]-5-bromoindole-2,3-dione has a molecular weight of 618.12 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]methyl]-5-bromoindole-2,3-dione is sourced from PubChem (CID 99651698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).