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

C12H6Cl2F6N4O — CID 10223062

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNC(=O)c1c(C(F)(F)F)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C12H6Cl2F6N4O/c13-4-1-3(11(15,16)17)2-5(14)7(4)24-9(21)6(10(22)25)8(23-24)12(18,19)20/h1-2H,21H2,(H2,22,25)
InChIKeyLTWDBNIKXMURLS-UHFFFAOYSA-N
MW407.10 g/mol
LogP3.90
Rot. Bonds2

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 10223062) has the molecular formula C12H6Cl2F6N4O and a molecular weight of 407.10 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID10223062
Molecular FormulaC12H6Cl2F6N4O
Molecular Weight407.10 g/mol
Exact Mass405.98
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNC(=O)c1c(C(F)(F)F)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C12H6Cl2F6N4O/c13-4-1-3(11(15,16)17)2-5(14)7(4)24-9(21)6(10(22)25)8(23-24)12(18,19)20/h1-2H,21H2,(H2,22,25)
InChIKeyLTWDBNIKXMURLS-UHFFFAOYSA-N
XLogP3.90
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.10
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 10223062) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is NC(=O)c1c(C(F)(F)F)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is LTWDBNIKXMURLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2F6N4O/c13-4-1-3(11(15,16)17)2-5(14)7(4)24-9(21)6(10(22)25)8(23-24)12(18,19)20/h1-2H,21H2,(H2,22,25).
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 407.10 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 10223062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).