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

C24H17Cl2N3O2S — CID 118735628

IUPAC5-[4-(benzylcarbamothioyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C(=S)NCc3ccccc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C24H17Cl2N3O2S/c25-19-11-10-18(12-20(19)26)29-22(13-21(28-29)24(30)31)16-6-8-17(9-7-16)23(32)27-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,27,32)(H,30,31)
InChIKeyMSVZNKITHRMNCH-UHFFFAOYSA-N
MW482.39 g/mol
LogP6.01
Rot. Bonds6

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

5-[4-(benzylcarbamothioyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (PubChem CID 118735628) has the molecular formula C24H17Cl2N3O2S and a molecular weight of 482.39 g/mol. Its IUPAC name is 5-[4-(benzylcarbamothioyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(benzylcarbamothioyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
PubChem CID118735628
Molecular FormulaC24H17Cl2N3O2S
Molecular Weight482.39 g/mol
Exact Mass481.04
IUPAC Name5-[4-(benzylcarbamothioyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C(=S)NCc3ccccc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C24H17Cl2N3O2S/c25-19-11-10-18(12-20(19)26)29-22(13-21(28-29)24(30)31)16-6-8-17(9-7-16)23(32)27-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,27,32)(H,30,31)
InChIKeyMSVZNKITHRMNCH-UHFFFAOYSA-N
XLogP6.01
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.39
LogP ≤ 56.01
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-(benzylcarbamothioyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-[4-(benzylcarbamothioyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (CID 118735628) is 5-[4-(benzylcarbamothioyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-(benzylcarbamothioyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[4-(benzylcarbamothioyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is O=C(O)c1cc(-c2ccc(C(=S)NCc3ccccc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 5-[4-(benzylcarbamothioyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is MSVZNKITHRMNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N3O2S/c25-19-11-10-18(12-20(19)26)29-22(13-21(28-29)24(30)31)16-6-8-17(9-7-16)23(32)27-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,27,32)(H,30,31).
What are the key properties of 5-[4-(benzylcarbamothioyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
5-[4-(benzylcarbamothioyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 482.39 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzylcarbamothioyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 118735628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).