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

C13H10Cl2F3N3O2S — CID 18668832

IUPACmethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(SC)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C13H10Cl2F3N3O2S/c1-23-12(22)8-10(19)21(20-11(8)24-2)9-6(14)3-5(4-7(9)15)13(16,17)18/h3-4H,19H2,1-2H3
InChIKeyDUZTVXKYJROMJJ-UHFFFAOYSA-N
MW400.21 g/mol
LogP4.29
Rot. Bonds3

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

methyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylate (PubChem CID 18668832) has the molecular formula C13H10Cl2F3N3O2S and a molecular weight of 400.21 g/mol. Its IUPAC name is methyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylate
PubChem CID18668832
Molecular FormulaC13H10Cl2F3N3O2S
Molecular Weight400.21 g/mol
Exact Mass398.98
IUPAC Namemethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(SC)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C13H10Cl2F3N3O2S/c1-23-12(22)8-10(19)21(20-11(8)24-2)9-6(14)3-5(4-7(9)15)13(16,17)18/h3-4H,19H2,1-2H3
InChIKeyDUZTVXKYJROMJJ-UHFFFAOYSA-N
XLogP4.29
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.21
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylate (CID 18668832) is methyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylate is COC(=O)c1c(SC)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N.
What is the InChIKey of methyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylate?
The InChIKey is DUZTVXKYJROMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2F3N3O2S/c1-23-12(22)8-10(19)21(20-11(8)24-2)9-6(14)3-5(4-7(9)15)13(16,17)18/h3-4H,19H2,1-2H3.
What are the key properties of methyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylate?
methyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylate has a molecular weight of 400.21 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylate is sourced from PubChem (CID 18668832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).