5-[4-[[(4-bromobenzenecarbothioyl)amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid

C24H16BrCl2N3O2S — CID 118735630

IUPAC5-[4-[[(4-bromobenzenecarbothioyl)amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CNC(=S)c3ccc(Br)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C24H16BrCl2N3O2S/c25-17-7-5-16(6-8-17)23(33)28-13-14-1-3-15(4-2-14)22-12-21(24(31)32)29-30(22)18-9-10-19(26)20(27)11-18/h1-12H,13H2,(H,28,33)(H,31,32)
InChIKeyHUAYBSMODSRRKV-UHFFFAOYSA-N
MW561.29 g/mol
LogP6.77
Rot. Bonds6

About 5-[4-[[(4-bromobenzenecarbothioyl)amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid

5-[4-[[(4-bromobenzenecarbothioyl)amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (PubChem CID 118735630) has the molecular formula C24H16BrCl2N3O2S and a molecular weight of 561.29 g/mol. Its IUPAC name is 5-[4-[[(4-bromobenzenecarbothioyl)amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[(4-bromobenzenecarbothioyl)amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
PubChem CID118735630
Molecular FormulaC24H16BrCl2N3O2S
Molecular Weight561.29 g/mol
Exact Mass558.95
IUPAC Name5-[4-[[(4-bromobenzenecarbothioyl)amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CNC(=S)c3ccc(Br)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C24H16BrCl2N3O2S/c25-17-7-5-16(6-8-17)23(33)28-13-14-1-3-15(4-2-14)22-12-21(24(31)32)29-30(22)18-9-10-19(26)20(27)11-18/h1-12H,13H2,(H,28,33)(H,31,32)
InChIKeyHUAYBSMODSRRKV-UHFFFAOYSA-N
XLogP6.77
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.29
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(4-bromobenzenecarbothioyl)amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-[4-[[(4-bromobenzenecarbothioyl)amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (CID 118735630) is 5-[4-[[(4-bromobenzenecarbothioyl)amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[[(4-bromobenzenecarbothioyl)amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[4-[[(4-bromobenzenecarbothioyl)amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is O=C(O)c1cc(-c2ccc(CNC(=S)c3ccc(Br)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 5-[4-[[(4-bromobenzenecarbothioyl)amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is HUAYBSMODSRRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrCl2N3O2S/c25-17-7-5-16(6-8-17)23(33)28-13-14-1-3-15(4-2-14)22-12-21(24(31)32)29-30(22)18-9-10-19(26)20(27)11-18/h1-12H,13H2,(H,28,33)(H,31,32).
What are the key properties of 5-[4-[[(4-bromobenzenecarbothioyl)amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
5-[4-[[(4-bromobenzenecarbothioyl)amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 561.29 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(4-bromobenzenecarbothioyl)amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 118735630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).