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

C11H5Cl2F3N4O3S — CID 102123036

IUPAC5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonic acid
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)(=O)O
InChIInChI=1S/C11H5Cl2F3N4O3S/c12-5-1-4(11(14,15)16)2-6(13)8(5)20-10(18)9(24(21,22)23)7(3-17)19-20/h1-2H,18H2,(H,21,22,23)
InChIKeyABOHYNBXDJHVHB-UHFFFAOYSA-N
MW401.15 g/mol
LogP2.90
Rot. Bonds2

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

5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonic acid (PubChem CID 102123036) has the molecular formula C11H5Cl2F3N4O3S and a molecular weight of 401.15 g/mol. Its IUPAC name is 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonic acid.

Molecular Properties

Compound Name5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonic acid
PubChem CID102123036
Molecular FormulaC11H5Cl2F3N4O3S
Molecular Weight401.15 g/mol
Exact Mass399.94
IUPAC Name5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonic acid
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)(=O)O
InChIInChI=1S/C11H5Cl2F3N4O3S/c12-5-1-4(11(14,15)16)2-6(13)8(5)20-10(18)9(24(21,22)23)7(3-17)19-20/h1-2H,18H2,(H,21,22,23)
InChIKeyABOHYNBXDJHVHB-UHFFFAOYSA-N
XLogP2.90
TPSA122.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.15
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonic acid?
The IUPAC name of 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonic acid (CID 102123036) is 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonic acid.
What is the SMILES notation for 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonic acid?
The canonical SMILES for 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonic acid is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)(=O)O.
What is the InChIKey of 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonic acid?
The InChIKey is ABOHYNBXDJHVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2F3N4O3S/c12-5-1-4(11(14,15)16)2-6(13)8(5)20-10(18)9(24(21,22)23)7(3-17)19-20/h1-2H,18H2,(H,21,22,23).
What are the key properties of 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonic acid?
5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonic acid has a molecular weight of 401.15 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonic acid is sourced from PubChem (CID 102123036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).