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

C11H6Cl2F3N3O2 — CID 68804027

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
SMILESNc1cc(C(=O)O)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H6Cl2F3N3O2/c12-5-1-4(11(14,15)16)2-6(13)9(5)19-8(17)3-7(18-19)10(20)21/h1-3H,17H2,(H,20,21)
InChIKeyOTLJXDCBDITZHP-UHFFFAOYSA-N
MW340.09 g/mol
LogP3.48
Rot. Bonds2

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid (PubChem CID 68804027) has the molecular formula C11H6Cl2F3N3O2 and a molecular weight of 340.09 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
PubChem CID68804027
Molecular FormulaC11H6Cl2F3N3O2
Molecular Weight340.09 g/mol
Exact Mass338.98
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
SMILESNc1cc(C(=O)O)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H6Cl2F3N3O2/c12-5-1-4(11(14,15)16)2-6(13)9(5)19-8(17)3-7(18-19)10(20)21/h1-3H,17H2,(H,20,21)
InChIKeyOTLJXDCBDITZHP-UHFFFAOYSA-N
XLogP3.48
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.09
LogP ≤ 53.48
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]pyrazole-3-carboxylic acid?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid (CID 68804027) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid is Nc1cc(C(=O)O)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
The InChIKey is OTLJXDCBDITZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2F3N3O2/c12-5-1-4(11(14,15)16)2-6(13)9(5)19-8(17)3-7(18-19)10(20)21/h1-3H,17H2,(H,20,21).
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid has a molecular weight of 340.09 g/mol, XLogP of 3.48, 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]pyrazole-3-carboxylic acid is sourced from PubChem (CID 68804027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).