5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-prop-2-ynyl-4-(trifluoromethylsulfinyl)pyrazole-3-carboxamide

C15H8Cl2F6N4O2S — CID 86613236

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-prop-2-ynyl-4-(trifluoromethylsulfinyl)pyrazole-3-carboxamide
SMILESC#CCNC(=O)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F
InChIInChI=1S/C15H8Cl2F6N4O2S/c1-2-3-25-13(28)9-11(30(29)15(21,22)23)12(24)27(26-9)10-7(16)4-6(5-8(10)17)14(18,19)20/h1,4-5H,3,24H2,(H,25,28)
InChIKeyCQFVTDLAOUJCKX-UHFFFAOYSA-N
MW493.22 g/mol
LogP3.77
Rot. Bonds4

About 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-prop-2-ynyl-4-(trifluoromethylsulfinyl)pyrazole-3-carboxamide

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-prop-2-ynyl-4-(trifluoromethylsulfinyl)pyrazole-3-carboxamide (PubChem CID 86613236) has the molecular formula C15H8Cl2F6N4O2S and a molecular weight of 493.22 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-prop-2-ynyl-4-(trifluoromethylsulfinyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-prop-2-ynyl-4-(trifluoromethylsulfinyl)pyrazole-3-carboxamide
PubChem CID86613236
Molecular FormulaC15H8Cl2F6N4O2S
Molecular Weight493.22 g/mol
Exact Mass491.96
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-prop-2-ynyl-4-(trifluoromethylsulfinyl)pyrazole-3-carboxamide
SMILESC#CCNC(=O)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F
InChIInChI=1S/C15H8Cl2F6N4O2S/c1-2-3-25-13(28)9-11(30(29)15(21,22)23)12(24)27(26-9)10-7(16)4-6(5-8(10)17)14(18,19)20/h1,4-5H,3,24H2,(H,25,28)
InChIKeyCQFVTDLAOUJCKX-UHFFFAOYSA-N
XLogP3.77
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.22
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-prop-2-ynyl-4-(trifluoromethylsulfinyl)pyrazole-3-carboxamide?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-prop-2-ynyl-4-(trifluoromethylsulfinyl)pyrazole-3-carboxamide (CID 86613236) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-prop-2-ynyl-4-(trifluoromethylsulfinyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-prop-2-ynyl-4-(trifluoromethylsulfinyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-prop-2-ynyl-4-(trifluoromethylsulfinyl)pyrazole-3-carboxamide is C#CCNC(=O)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-prop-2-ynyl-4-(trifluoromethylsulfinyl)pyrazole-3-carboxamide?
The InChIKey is CQFVTDLAOUJCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F6N4O2S/c1-2-3-25-13(28)9-11(30(29)15(21,22)23)12(24)27(26-9)10-7(16)4-6(5-8(10)17)14(18,19)20/h1,4-5H,3,24H2,(H,25,28).
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-prop-2-ynyl-4-(trifluoromethylsulfinyl)pyrazole-3-carboxamide?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-prop-2-ynyl-4-(trifluoromethylsulfinyl)pyrazole-3-carboxamide has a molecular weight of 493.22 g/mol, XLogP of 3.77, 4 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]-N-prop-2-ynyl-4-(trifluoromethylsulfinyl)pyrazole-3-carboxamide is sourced from PubChem (CID 86613236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).