3-[5-[(4-tert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline

C20H23N3O — CID 54853371

IUPAC3-[5-[(4-tert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline
SMILESCC(C)(C)c1ccc(OCc2cc(-c3cccc(N)c3)n[nH]2)cc1
InChIInChI=1S/C20H23N3O/c1-20(2,3)15-7-9-18(10-8-15)24-13-17-12-19(23-22-17)14-5-4-6-16(21)11-14/h4-12H,13,21H2,1-3H3,(H,22,23)
InChIKeyKFXRSOJXVDYKTQ-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.54
Rot. Bonds4

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

3-[5-[(4-tert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline (PubChem CID 54853371) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-[5-[(4-tert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-[(4-tert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline
PubChem CID54853371
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name3-[5-[(4-tert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline
SMILESCC(C)(C)c1ccc(OCc2cc(-c3cccc(N)c3)n[nH]2)cc1
InChIInChI=1S/C20H23N3O/c1-20(2,3)15-7-9-18(10-8-15)24-13-17-12-19(23-22-17)14-5-4-6-16(21)11-14/h4-12H,13,21H2,1-3H3,(H,22,23)
InChIKeyKFXRSOJXVDYKTQ-UHFFFAOYSA-N
XLogP4.54
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(2,4-ditert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline
CID 54853065
3-[[3-[3-(2-methylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54852082
4-[[3-(3-pentoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline
CID 54852303
3-[[3-[4-(3-methylbutoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54851930
3-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]aniline
CID 54853417
4-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methoxy]aniline
CID 54852075
2-[[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline
CID 54852240
5-[(4-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-amine
CID 82082161
4-[[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline
CID 54852116
4-[[3-[2-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54852341
2-[[3-[4-(2-methylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54853017
2-[[3-[4-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54852939

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-tert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline?
The IUPAC name of 3-[5-[(4-tert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline (CID 54853371) is 3-[5-[(4-tert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline.
What is the SMILES notation for 3-[5-[(4-tert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline?
The canonical SMILES for 3-[5-[(4-tert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline is CC(C)(C)c1ccc(OCc2cc(-c3cccc(N)c3)n[nH]2)cc1.
What is the InChIKey of 3-[5-[(4-tert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline?
The InChIKey is KFXRSOJXVDYKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-20(2,3)15-7-9-18(10-8-15)24-13-17-12-19(23-22-17)14-5-4-6-16(21)11-14/h4-12H,13,21H2,1-3H3,(H,22,23).
What are the key properties of 3-[5-[(4-tert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline?
3-[5-[(4-tert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline has a molecular weight of 321.42 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-tert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline is sourced from PubChem (CID 54853371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).