3-(1-tert-butylpyrazol-4-yl)aniline

C13H17N3 — CID 105468990

IUPAC3-(1-tert-butylpyrazol-4-yl)aniline
SMILESCC(C)(C)n1cc(-c2cccc(N)c2)cn1
InChIInChI=1S/C13H17N3/c1-13(2,3)16-9-11(8-15-16)10-5-4-6-12(14)7-10/h4-9H,14H2,1-3H3
InChIKeyZAWHDYADCIJBSL-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.89
Rot. Bonds1

About 3-(1-tert-butylpyrazol-4-yl)aniline

3-(1-tert-butylpyrazol-4-yl)aniline (PubChem CID 105468990) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-(1-tert-butylpyrazol-4-yl)aniline.

Molecular Properties

Compound Name3-(1-tert-butylpyrazol-4-yl)aniline
PubChem CID105468990
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name3-(1-tert-butylpyrazol-4-yl)aniline
SMILESCC(C)(C)n1cc(-c2cccc(N)c2)cn1
InChIInChI=1S/C13H17N3/c1-13(2,3)16-9-11(8-15-16)10-5-4-6-12(14)7-10/h4-9H,14H2,1-3H3
InChIKeyZAWHDYADCIJBSL-UHFFFAOYSA-N
XLogP2.89
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butylpyrazol-4-yl)aniline?
The IUPAC name of 3-(1-tert-butylpyrazol-4-yl)aniline (CID 105468990) is 3-(1-tert-butylpyrazol-4-yl)aniline.
What is the SMILES notation for 3-(1-tert-butylpyrazol-4-yl)aniline?
The canonical SMILES for 3-(1-tert-butylpyrazol-4-yl)aniline is CC(C)(C)n1cc(-c2cccc(N)c2)cn1.
What is the InChIKey of 3-(1-tert-butylpyrazol-4-yl)aniline?
The InChIKey is ZAWHDYADCIJBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-13(2,3)16-9-11(8-15-16)10-5-4-6-12(14)7-10/h4-9H,14H2,1-3H3.
What are the key properties of 3-(1-tert-butylpyrazol-4-yl)aniline?
3-(1-tert-butylpyrazol-4-yl)aniline has a molecular weight of 215.30 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butylpyrazol-4-yl)aniline is sourced from PubChem (CID 105468990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).