3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine

C14H14Cl2F3N3 — CID 14098129

IUPAC3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine
SMILESCC(C)(C)c1cc(N)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C14H14Cl2F3N3/c1-13(2,3)10-6-11(20)22(21-10)12-8(15)4-7(5-9(12)16)14(17,18)19/h4-6H,20H2,1-3H3
InChIKeyMIRXEIUETPBAHE-UHFFFAOYSA-N
MW352.19 g/mol
LogP5.08
Rot. Bonds1

About 3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine

3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine (PubChem CID 14098129) has the molecular formula C14H14Cl2F3N3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine
PubChem CID14098129
Molecular FormulaC14H14Cl2F3N3
Molecular Weight352.19 g/mol
Exact Mass351.05
IUPAC Name3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine
SMILESCC(C)(C)c1cc(N)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C14H14Cl2F3N3/c1-13(2,3)10-6-11(20)22(21-10)12-8(15)4-7(5-9(12)16)14(17,18)19/h4-6H,20H2,1-3H3
InChIKeyMIRXEIUETPBAHE-UHFFFAOYSA-N
XLogP5.08
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.19
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine?
The IUPAC name of 3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine (CID 14098129) is 3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine.
What is the SMILES notation for 3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine?
The canonical SMILES for 3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine is CC(C)(C)c1cc(N)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine?
The InChIKey is MIRXEIUETPBAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2F3N3/c1-13(2,3)10-6-11(20)22(21-10)12-8(15)4-7(5-9(12)16)14(17,18)19/h4-6H,20H2,1-3H3.
What are the key properties of 3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine?
3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine has a molecular weight of 352.19 g/mol, XLogP of 5.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine is sourced from PubChem (CID 14098129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).