4-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-N-(2,4-dichlorophenyl)-4-oxobutanamide

C25H19Br2Cl2N3O2 — CID 7123093

IUPAC4-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-N-(2,4-dichlorophenyl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(Br)cc1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H19Br2Cl2N3O2/c26-17-5-1-15(2-6-17)22-14-23(16-3-7-18(27)8-4-16)32(31-22)25(34)12-11-24(33)30-21-10-9-19(28)13-20(21)29/h1-10,13,23H,11-12,14H2,(H,30,33)/t23-/m0/s1
InChIKeyNXDMEBPBRQDPMK-QHCPKHFHSA-N
MW624.16 g/mol
LogP7.61
Rot. Bonds6

About 4-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-N-(2,4-dichlorophenyl)-4-oxobutanamide

4-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-N-(2,4-dichlorophenyl)-4-oxobutanamide (PubChem CID 7123093) has the molecular formula C25H19Br2Cl2N3O2 and a molecular weight of 624.16 g/mol. Its IUPAC name is 4-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-N-(2,4-dichlorophenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-N-(2,4-dichlorophenyl)-4-oxobutanamide
PubChem CID7123093
Molecular FormulaC25H19Br2Cl2N3O2
Molecular Weight624.16 g/mol
Exact Mass620.92
IUPAC Name4-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-N-(2,4-dichlorophenyl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(Br)cc1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H19Br2Cl2N3O2/c26-17-5-1-15(2-6-17)22-14-23(16-3-7-18(27)8-4-16)32(31-22)25(34)12-11-24(33)30-21-10-9-19(28)13-20(21)29/h1-10,13,23H,11-12,14H2,(H,30,33)/t23-/m0/s1
InChIKeyNXDMEBPBRQDPMK-QHCPKHFHSA-N
XLogP7.61
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.16
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-N-(2,4-dichlorophenyl)-4-oxobutanamide 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

4-[3-(4-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3129487
5-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7058524
4-[(3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6982601
4-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 78429729
3-[2-[5-(4-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
CID 66489048
5-[(3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7058560
1-[(3S)-3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1211650
4-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 874250
4-[(3S)-3-(4-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136857955
4-[(3R)-3-(4-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136857956
1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7092205
4-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145869

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-N-(2,4-dichlorophenyl)-4-oxobutanamide?
The IUPAC name of 4-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-N-(2,4-dichlorophenyl)-4-oxobutanamide (CID 7123093) is 4-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-N-(2,4-dichlorophenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-N-(2,4-dichlorophenyl)-4-oxobutanamide?
The canonical SMILES for 4-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-N-(2,4-dichlorophenyl)-4-oxobutanamide is O=C(CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(Br)cc1)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-N-(2,4-dichlorophenyl)-4-oxobutanamide?
The InChIKey is NXDMEBPBRQDPMK-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H19Br2Cl2N3O2/c26-17-5-1-15(2-6-17)22-14-23(16-3-7-18(27)8-4-16)32(31-22)25(34)12-11-24(33)30-21-10-9-19(28)13-20(21)29/h1-10,13,23H,11-12,14H2,(H,30,33)/t23-/m0/s1.
What are the key properties of 4-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-N-(2,4-dichlorophenyl)-4-oxobutanamide?
4-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-N-(2,4-dichlorophenyl)-4-oxobutanamide has a molecular weight of 624.16 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-N-(2,4-dichlorophenyl)-4-oxobutanamide is sourced from PubChem (CID 7123093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).