4-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-amine

C8H16N3+ — CID 59647692

IUPAC4-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-amine
SMILESC[n+]1[nH]cc(C(C)(C)C)c1N
InChIInChI=1S/C8H15N3/c1-8(2,3)6-5-10-11(4)7(6)9/h5H,1-4H3,(H2,9,10)/p+1
InChIKeyZVYAGNOEWPDOAX-UHFFFAOYSA-O
MW154.24 g/mol
LogP0.72
Rot. Bonds

About 4-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-amine

4-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-amine (PubChem CID 59647692) has the molecular formula C8H16N3+ and a molecular weight of 154.24 g/mol. Its IUPAC name is 4-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-amine.

Molecular Properties

Compound Name4-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-amine
PubChem CID59647692
Molecular FormulaC8H16N3+
Molecular Weight154.24 g/mol
Exact Mass154.13
IUPAC Name4-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-amine
SMILESC[n+]1[nH]cc(C(C)(C)C)c1N
InChIInChI=1S/C8H15N3/c1-8(2,3)6-5-10-11(4)7(6)9/h5H,1-4H3,(H2,9,10)/p+1
InChIKeyZVYAGNOEWPDOAX-UHFFFAOYSA-O
XLogP0.72
TPSA45.69 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.24
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-amine?
The IUPAC name of 4-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-amine (CID 59647692) is 4-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-amine.
What is the SMILES notation for 4-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-amine?
The canonical SMILES for 4-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-amine is C[n+]1[nH]cc(C(C)(C)C)c1N.
What is the InChIKey of 4-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-amine?
The InChIKey is ZVYAGNOEWPDOAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15N3/c1-8(2,3)6-5-10-11(4)7(6)9/h5H,1-4H3,(H2,9,10)/p+1.
What are the key properties of 4-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-amine?
4-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-amine has a molecular weight of 154.24 g/mol, XLogP of 0.72, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-amine is sourced from PubChem (CID 59647692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).