3-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]aniline

C20H23N3O — CID 54853417

IUPAC3-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]aniline
SMILESCc1ccc(C(C)C)c(OCc2cc(-c3cccc(N)c3)n[nH]2)c1
InChIInChI=1S/C20H23N3O/c1-13(2)18-8-7-14(3)9-20(18)24-12-17-11-19(23-22-17)15-5-4-6-16(21)10-15/h4-11,13H,12,21H2,1-3H3,(H,22,23)
InChIKeyNBUOLIKGJVVAKM-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.67
Rot. Bonds5

About 3-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]aniline

3-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]aniline (PubChem CID 54853417) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]aniline
PubChem CID54853417
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name3-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]aniline
SMILESCc1ccc(C(C)C)c(OCc2cc(-c3cccc(N)c3)n[nH]2)c1
InChIInChI=1S/C20H23N3O/c1-13(2)18-8-7-14(3)9-20(18)24-12-17-11-19(23-22-17)15-5-4-6-16(21)10-15/h4-11,13H,12,21H2,1-3H3,(H,22,23)
InChIKeyNBUOLIKGJVVAKM-UHFFFAOYSA-N
XLogP4.67
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.67
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-[(4-tert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline
CID 54853371
2-[[3-(4-methylphenyl)-1H-pyrazol-5-yl]methoxy]aniline
CID 54852045
[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methanamine
CID 22688691
[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methanamine
CID 22688609
3-[5-(2-ethoxyphenyl)-1H-pyrazol-3-yl]aniline
CID 54852298
3-methoxy-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline
CID 81145541
N-[1-(3-aminophenyl)ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 922128
N-[(E)-1-(3-aminophenyl)ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5419872
2-[[3-[3-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54853248
2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 681895
N-[[3-(3-methylphenyl)-1H-pyrazol-5-yl]methyl]propan-2-amine
CID 62111524
4-chloro-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline
CID 79582501

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]aniline?
The IUPAC name of 3-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]aniline (CID 54853417) is 3-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]aniline.
What is the SMILES notation for 3-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]aniline?
The canonical SMILES for 3-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]aniline is Cc1ccc(C(C)C)c(OCc2cc(-c3cccc(N)c3)n[nH]2)c1.
What is the InChIKey of 3-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]aniline?
The InChIKey is NBUOLIKGJVVAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-13(2)18-8-7-14(3)9-20(18)24-12-17-11-19(23-22-17)15-5-4-6-16(21)10-15/h4-11,13H,12,21H2,1-3H3,(H,22,23).
What are the key properties of 3-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]aniline?
3-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]aniline has a molecular weight of 321.42 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]aniline is sourced from PubChem (CID 54853417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).