1-tert-butyl-3-(3,5-difluorophenyl)pyrazol-4-amine

C13H15F2N3 — CID 83222745

IUPAC1-tert-butyl-3-(3,5-difluorophenyl)pyrazol-4-amine
SMILESCC(C)(C)n1cc(N)c(-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C13H15F2N3/c1-13(2,3)18-7-11(16)12(17-18)8-4-9(14)6-10(15)5-8/h4-7H,16H2,1-3H3
InChIKeyIQQJVKBQQBDSCE-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.17
Rot. Bonds1

About 1-tert-butyl-3-(3,5-difluorophenyl)pyrazol-4-amine

1-tert-butyl-3-(3,5-difluorophenyl)pyrazol-4-amine (PubChem CID 83222745) has the molecular formula C13H15F2N3 and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-tert-butyl-3-(3,5-difluorophenyl)pyrazol-4-amine.

Molecular Properties

Compound Name1-tert-butyl-3-(3,5-difluorophenyl)pyrazol-4-amine
PubChem CID83222745
Molecular FormulaC13H15F2N3
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name1-tert-butyl-3-(3,5-difluorophenyl)pyrazol-4-amine
SMILESCC(C)(C)n1cc(N)c(-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C13H15F2N3/c1-13(2,3)18-7-11(16)12(17-18)8-4-9(14)6-10(15)5-8/h4-7H,16H2,1-3H3
InChIKeyIQQJVKBQQBDSCE-UHFFFAOYSA-N
XLogP3.17
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3,5-difluorophenyl)pyrazol-4-amine?
The IUPAC name of 1-tert-butyl-3-(3,5-difluorophenyl)pyrazol-4-amine (CID 83222745) is 1-tert-butyl-3-(3,5-difluorophenyl)pyrazol-4-amine.
What is the SMILES notation for 1-tert-butyl-3-(3,5-difluorophenyl)pyrazol-4-amine?
The canonical SMILES for 1-tert-butyl-3-(3,5-difluorophenyl)pyrazol-4-amine is CC(C)(C)n1cc(N)c(-c2cc(F)cc(F)c2)n1.
What is the InChIKey of 1-tert-butyl-3-(3,5-difluorophenyl)pyrazol-4-amine?
The InChIKey is IQQJVKBQQBDSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3/c1-13(2,3)18-7-11(16)12(17-18)8-4-9(14)6-10(15)5-8/h4-7H,16H2,1-3H3.
What are the key properties of 1-tert-butyl-3-(3,5-difluorophenyl)pyrazol-4-amine?
1-tert-butyl-3-(3,5-difluorophenyl)pyrazol-4-amine has a molecular weight of 251.28 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3,5-difluorophenyl)pyrazol-4-amine is sourced from PubChem (CID 83222745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).