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

C15H21N3 — CID 114284742

IUPAC4-[1-(4-methylpentan-2-yl)pyrazol-4-yl]aniline
SMILESCC(C)CC(C)n1cc(-c2ccc(N)cc2)cn1
InChIInChI=1S/C15H21N3/c1-11(2)8-12(3)18-10-14(9-17-18)13-4-6-15(16)7-5-13/h4-7,9-12H,8,16H2,1-3H3
InChIKeyUCVVOBOUROAUMM-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.74
Rot. Bonds4

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

4-[1-(4-methylpentan-2-yl)pyrazol-4-yl]aniline (PubChem CID 114284742) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[1-(4-methylpentan-2-yl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name4-[1-(4-methylpentan-2-yl)pyrazol-4-yl]aniline
PubChem CID114284742
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name4-[1-(4-methylpentan-2-yl)pyrazol-4-yl]aniline
SMILESCC(C)CC(C)n1cc(-c2ccc(N)cc2)cn1
InChIInChI=1S/C15H21N3/c1-11(2)8-12(3)18-10-14(9-17-18)13-4-6-15(16)7-5-13/h4-7,9-12H,8,16H2,1-3H3
InChIKeyUCVVOBOUROAUMM-UHFFFAOYSA-N
XLogP3.74
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.74
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-[1-(4-methylpentan-2-yl)pyrazol-4-yl]aniline?
The IUPAC name of 4-[1-(4-methylpentan-2-yl)pyrazol-4-yl]aniline (CID 114284742) is 4-[1-(4-methylpentan-2-yl)pyrazol-4-yl]aniline.
What is the SMILES notation for 4-[1-(4-methylpentan-2-yl)pyrazol-4-yl]aniline?
The canonical SMILES for 4-[1-(4-methylpentan-2-yl)pyrazol-4-yl]aniline is CC(C)CC(C)n1cc(-c2ccc(N)cc2)cn1.
What is the InChIKey of 4-[1-(4-methylpentan-2-yl)pyrazol-4-yl]aniline?
The InChIKey is UCVVOBOUROAUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-11(2)8-12(3)18-10-14(9-17-18)13-4-6-15(16)7-5-13/h4-7,9-12H,8,16H2,1-3H3.
What are the key properties of 4-[1-(4-methylpentan-2-yl)pyrazol-4-yl]aniline?
4-[1-(4-methylpentan-2-yl)pyrazol-4-yl]aniline has a molecular weight of 243.35 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylpentan-2-yl)pyrazol-4-yl]aniline is sourced from PubChem (CID 114284742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).