5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfonyl)-N-sulfanylpyrazole-3-carboxamide

C13H9Cl2F5N4O3S2 — CID 57075592

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfonyl)-N-sulfanylpyrazole-3-carboxamide
SMILESCC(F)(F)S(=O)(=O)c1c(C(=O)NS)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C13H9Cl2F5N4O3S2/c1-12(16,17)29(26,27)9-7(11(25)23-28)22-24(10(9)21)8-5(14)2-4(3-6(8)15)13(18,19)20/h2-3,28H,21H2,1H3,(H,23,25)
InChIKeyOPCAQVNNTXDARW-UHFFFAOYSA-N
MW499.27 g/mol
LogP3.74
Rot. Bonds4

About 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfonyl)-N-sulfanylpyrazole-3-carboxamide

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfonyl)-N-sulfanylpyrazole-3-carboxamide (PubChem CID 57075592) has the molecular formula C13H9Cl2F5N4O3S2 and a molecular weight of 499.27 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfonyl)-N-sulfanylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfonyl)-N-sulfanylpyrazole-3-carboxamide
PubChem CID57075592
Molecular FormulaC13H9Cl2F5N4O3S2
Molecular Weight499.27 g/mol
Exact Mass497.94
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfonyl)-N-sulfanylpyrazole-3-carboxamide
SMILESCC(F)(F)S(=O)(=O)c1c(C(=O)NS)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C13H9Cl2F5N4O3S2/c1-12(16,17)29(26,27)9-7(11(25)23-28)22-24(10(9)21)8-5(14)2-4(3-6(8)15)13(18,19)20/h2-3,28H,21H2,1H3,(H,23,25)
InChIKeyOPCAQVNNTXDARW-UHFFFAOYSA-N
XLogP3.74
TPSA107.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.27
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfonyl)-N-sulfanylpyrazole-3-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 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfonyl)-N-sulfanylpyrazole-3-carboxamide?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfonyl)-N-sulfanylpyrazole-3-carboxamide (CID 57075592) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfonyl)-N-sulfanylpyrazole-3-carboxamide.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfonyl)-N-sulfanylpyrazole-3-carboxamide?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfonyl)-N-sulfanylpyrazole-3-carboxamide is CC(F)(F)S(=O)(=O)c1c(C(=O)NS)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfonyl)-N-sulfanylpyrazole-3-carboxamide?
The InChIKey is OPCAQVNNTXDARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F5N4O3S2/c1-12(16,17)29(26,27)9-7(11(25)23-28)22-24(10(9)21)8-5(14)2-4(3-6(8)15)13(18,19)20/h2-3,28H,21H2,1H3,(H,23,25).
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfonyl)-N-sulfanylpyrazole-3-carboxamide?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfonyl)-N-sulfanylpyrazole-3-carboxamide has a molecular weight of 499.27 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfonyl)-N-sulfanylpyrazole-3-carboxamide is sourced from PubChem (CID 57075592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).