1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carbothioamide

C23H17ClF3N3O2S3 — CID 59633057

IUPAC1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carbothioamide
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(=S)NCC(F)(F)F)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C23H17ClF3N3O2S3/c1-35(31,32)15-6-4-5-14(11-15)20-9-10-21(34-20)19-12-17(22(33)28-13-23(25,26)27)29-30(19)18-8-3-2-7-16(18)24/h2-12H,13H2,1H3,(H,28,33)
InChIKeyDQFPMQUPZGQCET-UHFFFAOYSA-N
MW556.06 g/mol
LogP6.15
Rot. Bonds6

About 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carbothioamide

1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carbothioamide (PubChem CID 59633057) has the molecular formula C23H17ClF3N3O2S3 and a molecular weight of 556.06 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carbothioamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carbothioamide
PubChem CID59633057
Molecular FormulaC23H17ClF3N3O2S3
Molecular Weight556.06 g/mol
Exact Mass555.01
IUPAC Name1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carbothioamide
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(=S)NCC(F)(F)F)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C23H17ClF3N3O2S3/c1-35(31,32)15-6-4-5-14(11-15)20-9-10-21(34-20)19-12-17(22(33)28-13-23(25,26)27)29-30(19)18-8-3-2-7-16(18)24/h2-12H,13H2,1H3,(H,28,33)
InChIKeyDQFPMQUPZGQCET-UHFFFAOYSA-N
XLogP6.15
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.06
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carbothioamide?
The IUPAC name of 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carbothioamide (CID 59633057) is 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carbothioamide.
What is the SMILES notation for 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carbothioamide?
The canonical SMILES for 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carbothioamide is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(=S)NCC(F)(F)F)nn3-c3ccccc3Cl)s2)c1.
What is the InChIKey of 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carbothioamide?
The InChIKey is DQFPMQUPZGQCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O2S3/c1-35(31,32)15-6-4-5-14(11-15)20-9-10-21(34-20)19-12-17(22(33)28-13-23(25,26)27)29-30(19)18-8-3-2-7-16(18)24/h2-12H,13H2,1H3,(H,28,33).
What are the key properties of 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carbothioamide?
1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carbothioamide has a molecular weight of 556.06 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carbothioamide is sourced from PubChem (CID 59633057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).