1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamothioyl]phenyl]pyrazole-3-carboxylic acid

C25H19Cl2N3O3S — CID 118735629

IUPAC1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamothioyl]phenyl]pyrazole-3-carboxylic acid
SMILESCOc1ccc(CNC(=S)c2ccc(-c3cc(C(=O)O)nn3-c3ccc(Cl)c(Cl)c3)cc2)cc1
InChIInChI=1S/C25H19Cl2N3O3S/c1-33-19-9-2-15(3-10-19)14-28-24(34)17-6-4-16(5-7-17)23-13-22(25(31)32)29-30(23)18-8-11-20(26)21(27)12-18/h2-13H,14H2,1H3,(H,28,34)(H,31,32)
InChIKeyQTWCHVWOXHAAPT-UHFFFAOYSA-N
MW512.42 g/mol
LogP6.02
Rot. Bonds7

About 1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamothioyl]phenyl]pyrazole-3-carboxylic acid

1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamothioyl]phenyl]pyrazole-3-carboxylic acid (PubChem CID 118735629) has the molecular formula C25H19Cl2N3O3S and a molecular weight of 512.42 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamothioyl]phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamothioyl]phenyl]pyrazole-3-carboxylic acid
PubChem CID118735629
Molecular FormulaC25H19Cl2N3O3S
Molecular Weight512.42 g/mol
Exact Mass511.05
IUPAC Name1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamothioyl]phenyl]pyrazole-3-carboxylic acid
SMILESCOc1ccc(CNC(=S)c2ccc(-c3cc(C(=O)O)nn3-c3ccc(Cl)c(Cl)c3)cc2)cc1
InChIInChI=1S/C25H19Cl2N3O3S/c1-33-19-9-2-15(3-10-19)14-28-24(34)17-6-4-16(5-7-17)23-13-22(25(31)32)29-30(23)18-8-11-20(26)21(27)12-18/h2-13H,14H2,1H3,(H,28,34)(H,31,32)
InChIKeyQTWCHVWOXHAAPT-UHFFFAOYSA-N
XLogP6.02
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.42
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamothioyl]phenyl]pyrazole-3-carboxylic acid 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

5-{4-[({[4-(5-Carboxyfuran-2-Yl)phenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-Dichlorophenyl)-1h-Pyrazole-3-Carboxylic Acid
CID 86278042
5-{4-[({[4-(5-Carboxyfuran-2-Yl)-2-Chlorophenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-Dichlorophenyl)-1h-Pyrazole-3-Carboxylic Acid
CID 72551604
5-(4-{[4-(5-Carboxyfuran-2-Yl)benzyl]carbamothioyl}phenyl)-1-(3,4-Dichlorophenyl)-1h-Pyrazole-3-Carboxylic Acid
CID 86278040
5-[4-[[4-(5-Carboxyfuran-2-yl)-2-chlorophenyl]methylcarbamothioyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 118735638
1-(3,4-Dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid
CID 118735613
5-[4-(Benzylcarbamoyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 118735623
1-(3,4-Dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]pyrazole-3-carboxylic acid
CID 118735624
5-[4-(Benzamidomethyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 118735625
1-(3,4-Dichlorophenyl)-5-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 118735626
5-[4-(Benzylcarbamothioyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 118735628
5-[4-[[(4-Bromobenzenecarbothioyl)amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 118735630
1-(3,4-Dichlorophenyl)-5-[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 118735632

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamothioyl]phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamothioyl]phenyl]pyrazole-3-carboxylic acid (CID 118735629) is 1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamothioyl]phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamothioyl]phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamothioyl]phenyl]pyrazole-3-carboxylic acid is COc1ccc(CNC(=S)c2ccc(-c3cc(C(=O)O)nn3-c3ccc(Cl)c(Cl)c3)cc2)cc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamothioyl]phenyl]pyrazole-3-carboxylic acid?
The InChIKey is QTWCHVWOXHAAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O3S/c1-33-19-9-2-15(3-10-19)14-28-24(34)17-6-4-16(5-7-17)23-13-22(25(31)32)29-30(23)18-8-11-20(26)21(27)12-18/h2-13H,14H2,1H3,(H,28,34)(H,31,32).
What are the key properties of 1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamothioyl]phenyl]pyrazole-3-carboxylic acid?
1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamothioyl]phenyl]pyrazole-3-carboxylic acid has a molecular weight of 512.42 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamothioyl]phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 118735629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).