5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylic acid

C12H8Cl2F3N3O2S — CID 18668820

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylic acid
SMILESCSc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C(=O)O
InChIInChI=1S/C12H8Cl2F3N3O2S/c1-23-10-7(11(21)22)9(18)20(19-10)8-5(13)2-4(3-6(8)14)12(15,16)17/h2-3H,18H2,1H3,(H,21,22)
InChIKeyCTPREUOHTKHCHT-UHFFFAOYSA-N
MW386.18 g/mol
LogP4.20
Rot. Bonds3

About 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylic acid

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylic acid (PubChem CID 18668820) has the molecular formula C12H8Cl2F3N3O2S and a molecular weight of 386.18 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylic acid
PubChem CID18668820
Molecular FormulaC12H8Cl2F3N3O2S
Molecular Weight386.18 g/mol
Exact Mass384.97
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylic acid
SMILESCSc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C(=O)O
InChIInChI=1S/C12H8Cl2F3N3O2S/c1-23-10-7(11(21)22)9(18)20(19-10)8-5(13)2-4(3-6(8)14)12(15,16)17/h2-3H,18H2,1H3,(H,21,22)
InChIKeyCTPREUOHTKHCHT-UHFFFAOYSA-N
XLogP4.20
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.18
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-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

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylic acid (CID 18668820) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylic acid is CSc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C(=O)O.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylic acid?
The InChIKey is CTPREUOHTKHCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F3N3O2S/c1-23-10-7(11(21)22)9(18)20(19-10)8-5(13)2-4(3-6(8)14)12(15,16)17/h2-3H,18H2,1H3,(H,21,22).
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylic acid?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylic acid has a molecular weight of 386.18 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylic acid is sourced from PubChem (CID 18668820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).