2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)ethanamine

C16H21F2N3 — CID 83986713

IUPAC2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)ethanamine
SMILESCn1nc(C(C)(C)C)cc1C(CN)c1ccc(F)c(F)c1
InChIInChI=1S/C16H21F2N3/c1-16(2,3)15-8-14(21(4)20-15)11(9-19)10-5-6-12(17)13(18)7-10/h5-8,11H,9,19H2,1-4H3
InChIKeyVGCJSVBUCHPFEG-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.09
Rot. Bonds3

About 2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)ethanamine

2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)ethanamine (PubChem CID 83986713) has the molecular formula C16H21F2N3 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)ethanamine.

Molecular Properties

Compound Name2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)ethanamine
PubChem CID83986713
Molecular FormulaC16H21F2N3
Molecular Weight293.36 g/mol
Exact Mass293.17
IUPAC Name2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)ethanamine
SMILESCn1nc(C(C)(C)C)cc1C(CN)c1ccc(F)c(F)c1
InChIInChI=1S/C16H21F2N3/c1-16(2,3)15-8-14(21(4)20-15)11(9-19)10-5-6-12(17)13(18)7-10/h5-8,11H,9,19H2,1-4H3
InChIKeyVGCJSVBUCHPFEG-UHFFFAOYSA-N
XLogP3.09
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)ethanamine?
The IUPAC name of 2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)ethanamine (CID 83986713) is 2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)ethanamine.
What is the SMILES notation for 2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)ethanamine?
The canonical SMILES for 2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)ethanamine is Cn1nc(C(C)(C)C)cc1C(CN)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)ethanamine?
The InChIKey is VGCJSVBUCHPFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3/c1-16(2,3)15-8-14(21(4)20-15)11(9-19)10-5-6-12(17)13(18)7-10/h5-8,11H,9,19H2,1-4H3.
What are the key properties of 2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)ethanamine?
2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)ethanamine has a molecular weight of 293.36 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)ethanamine is sourced from PubChem (CID 83986713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).