2-[1-(2-ethylhexyl)pyrazol-4-yl]aniline

C17H25N3 — CID 63338208

IUPAC2-[1-(2-ethylhexyl)pyrazol-4-yl]aniline
SMILESCCCCC(CC)Cn1cc(-c2ccccc2N)cn1
InChIInChI=1S/C17H25N3/c1-3-5-8-14(4-2)12-20-13-15(11-19-20)16-9-6-7-10-17(16)18/h6-7,9-11,13-14H,3-5,8,12,18H2,1-2H3
InChIKeyDIMLIJUIHQDZIC-UHFFFAOYSA-N
MW271.41 g/mol
LogP4.35
Rot. Bonds7

About 2-[1-(2-ethylhexyl)pyrazol-4-yl]aniline

2-[1-(2-ethylhexyl)pyrazol-4-yl]aniline (PubChem CID 63338208) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 2-[1-(2-ethylhexyl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name2-[1-(2-ethylhexyl)pyrazol-4-yl]aniline
PubChem CID63338208
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name2-[1-(2-ethylhexyl)pyrazol-4-yl]aniline
SMILESCCCCC(CC)Cn1cc(-c2ccccc2N)cn1
InChIInChI=1S/C17H25N3/c1-3-5-8-14(4-2)12-20-13-15(11-19-20)16-9-6-7-10-17(16)18/h6-7,9-11,13-14H,3-5,8,12,18H2,1-2H3
InChIKeyDIMLIJUIHQDZIC-UHFFFAOYSA-N
XLogP4.35
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 54.35
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 2-[1-(2-ethylhexyl)pyrazol-4-yl]aniline?
The IUPAC name of 2-[1-(2-ethylhexyl)pyrazol-4-yl]aniline (CID 63338208) is 2-[1-(2-ethylhexyl)pyrazol-4-yl]aniline.
What is the SMILES notation for 2-[1-(2-ethylhexyl)pyrazol-4-yl]aniline?
The canonical SMILES for 2-[1-(2-ethylhexyl)pyrazol-4-yl]aniline is CCCCC(CC)Cn1cc(-c2ccccc2N)cn1.
What is the InChIKey of 2-[1-(2-ethylhexyl)pyrazol-4-yl]aniline?
The InChIKey is DIMLIJUIHQDZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-3-5-8-14(4-2)12-20-13-15(11-19-20)16-9-6-7-10-17(16)18/h6-7,9-11,13-14H,3-5,8,12,18H2,1-2H3.
What are the key properties of 2-[1-(2-ethylhexyl)pyrazol-4-yl]aniline?
2-[1-(2-ethylhexyl)pyrazol-4-yl]aniline has a molecular weight of 271.41 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethylhexyl)pyrazol-4-yl]aniline is sourced from PubChem (CID 63338208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).