4-tert-butyl-2-(2-methylpyrazol-3-yl)aniline

C14H19N3 — CID 135331486

IUPAC4-tert-butyl-2-(2-methylpyrazol-3-yl)aniline
SMILESCn1nccc1-c1cc(C(C)(C)C)ccc1N
InChIInChI=1S/C14H19N3/c1-14(2,3)10-5-6-12(15)11(9-10)13-7-8-16-17(13)4/h5-9H,15H2,1-4H3
InChIKeyYNVYSRUPUXZSHP-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.97
Rot. Bonds1

About 4-tert-butyl-2-(2-methylpyrazol-3-yl)aniline

4-tert-butyl-2-(2-methylpyrazol-3-yl)aniline (PubChem CID 135331486) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-methylpyrazol-3-yl)aniline.

Molecular Properties

Compound Name4-tert-butyl-2-(2-methylpyrazol-3-yl)aniline
PubChem CID135331486
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name4-tert-butyl-2-(2-methylpyrazol-3-yl)aniline
SMILESCn1nccc1-c1cc(C(C)(C)C)ccc1N
InChIInChI=1S/C14H19N3/c1-14(2,3)10-5-6-12(15)11(9-10)13-7-8-16-17(13)4/h5-9H,15H2,1-4H3
InChIKeyYNVYSRUPUXZSHP-UHFFFAOYSA-N
XLogP2.97
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.97
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 4-tert-butyl-2-(2-methylpyrazol-3-yl)aniline?
The IUPAC name of 4-tert-butyl-2-(2-methylpyrazol-3-yl)aniline (CID 135331486) is 4-tert-butyl-2-(2-methylpyrazol-3-yl)aniline.
What is the SMILES notation for 4-tert-butyl-2-(2-methylpyrazol-3-yl)aniline?
The canonical SMILES for 4-tert-butyl-2-(2-methylpyrazol-3-yl)aniline is Cn1nccc1-c1cc(C(C)(C)C)ccc1N.
What is the InChIKey of 4-tert-butyl-2-(2-methylpyrazol-3-yl)aniline?
The InChIKey is YNVYSRUPUXZSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-14(2,3)10-5-6-12(15)11(9-10)13-7-8-16-17(13)4/h5-9H,15H2,1-4H3.
What are the key properties of 4-tert-butyl-2-(2-methylpyrazol-3-yl)aniline?
4-tert-butyl-2-(2-methylpyrazol-3-yl)aniline has a molecular weight of 229.33 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-methylpyrazol-3-yl)aniline is sourced from PubChem (CID 135331486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).