1-(4-chlorophenyl)-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C18H15ClF3N3OS2 — CID 24597666

IUPAC1-(4-chlorophenyl)-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCSCc1ccsc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C18H15ClF3N3OS2/c19-13-1-3-14(4-2-13)25-16(18(20,21)22)15(9-24-25)17(26)23-6-8-28-11-12-5-7-27-10-12/h1-5,7,9-10H,6,8,11H2,(H,23,26)
InChIKeyMMADCVJFAHGVEK-UHFFFAOYSA-N
MW445.92 g/mol
LogP5.27
Rot. Bonds7

About 1-(4-chlorophenyl)-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 24597666) has the molecular formula C18H15ClF3N3OS2 and a molecular weight of 445.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID24597666
Molecular FormulaC18H15ClF3N3OS2
Molecular Weight445.92 g/mol
Exact Mass445.03
IUPAC Name1-(4-chlorophenyl)-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCSCc1ccsc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C18H15ClF3N3OS2/c19-13-1-3-14(4-2-13)25-16(18(20,21)22)15(9-24-25)17(26)23-6-8-28-11-12-5-7-27-10-12/h1-5,7,9-10H,6,8,11H2,(H,23,26)
InChIKeyMMADCVJFAHGVEK-UHFFFAOYSA-N
XLogP5.27
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.92
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 24597666) is 1-(4-chlorophenyl)-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCCSCc1ccsc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MMADCVJFAHGVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3OS2/c19-13-1-3-14(4-2-13)25-16(18(20,21)22)15(9-24-25)17(26)23-6-8-28-11-12-5-7-27-10-12/h1-5,7,9-10H,6,8,11H2,(H,23,26).
What are the key properties of 1-(4-chlorophenyl)-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 445.92 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 24597666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).