3-[5-[(2,4-ditert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline

C24H31N3O — CID 54853065

IUPAC3-[5-[(2,4-ditert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline
SMILESCC(C)(C)c1ccc(OCc2cc(-c3cccc(N)c3)n[nH]2)c(C(C)(C)C)c1
InChIInChI=1S/C24H31N3O/c1-23(2,3)17-10-11-22(20(13-17)24(4,5)6)28-15-19-14-21(27-26-19)16-8-7-9-18(25)12-16/h7-14H,15,25H2,1-6H3,(H,26,27)
InChIKeyABWDZMGFVBIUGD-UHFFFAOYSA-N
MW377.53 g/mol
LogP5.83
Rot. Bonds4

About 3-[5-[(2,4-ditert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline

3-[5-[(2,4-ditert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline (PubChem CID 54853065) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is 3-[5-[(2,4-ditert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-[(2,4-ditert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline
PubChem CID54853065
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name3-[5-[(2,4-ditert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline
SMILESCC(C)(C)c1ccc(OCc2cc(-c3cccc(N)c3)n[nH]2)c(C(C)(C)C)c1
InChIInChI=1S/C24H31N3O/c1-23(2,3)17-10-11-22(20(13-17)24(4,5)6)28-15-19-14-21(27-26-19)16-8-7-9-18(25)12-16/h7-14H,15,25H2,1-6H3,(H,26,27)
InChIKeyABWDZMGFVBIUGD-UHFFFAOYSA-N
XLogP5.83
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-[(2,4-ditert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,4-ditert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline?
The IUPAC name of 3-[5-[(2,4-ditert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline (CID 54853065) is 3-[5-[(2,4-ditert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline.
What is the SMILES notation for 3-[5-[(2,4-ditert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline?
The canonical SMILES for 3-[5-[(2,4-ditert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline is CC(C)(C)c1ccc(OCc2cc(-c3cccc(N)c3)n[nH]2)c(C(C)(C)C)c1.
What is the InChIKey of 3-[5-[(2,4-ditert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline?
The InChIKey is ABWDZMGFVBIUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O/c1-23(2,3)17-10-11-22(20(13-17)24(4,5)6)28-15-19-14-21(27-26-19)16-8-7-9-18(25)12-16/h7-14H,15,25H2,1-6H3,(H,26,27).
What are the key properties of 3-[5-[(2,4-ditert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline?
3-[5-[(2,4-ditert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline has a molecular weight of 377.53 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,4-ditert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline is sourced from PubChem (CID 54853065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).