2-[[3-(4-methylphenyl)-1H-pyrazol-5-yl]methoxy]aniline

C17H17N3O — CID 54852045

IUPAC2-[[3-(4-methylphenyl)-1H-pyrazol-5-yl]methoxy]aniline
SMILESCc1ccc(-c2cc(COc3ccccc3N)[nH]n2)cc1
InChIInChI=1S/C17H17N3O/c1-12-6-8-13(9-7-12)16-10-14(19-20-16)11-21-17-5-3-2-4-15(17)18/h2-10H,11,18H2,1H3,(H,19,20)
InChIKeyKGQSIULEOISFEI-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.55
Rot. Bonds4

About 2-[[3-(4-methylphenyl)-1H-pyrazol-5-yl]methoxy]aniline

2-[[3-(4-methylphenyl)-1H-pyrazol-5-yl]methoxy]aniline (PubChem CID 54852045) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[[3-(4-methylphenyl)-1H-pyrazol-5-yl]methoxy]aniline.

Molecular Properties

Compound Name2-[[3-(4-methylphenyl)-1H-pyrazol-5-yl]methoxy]aniline
PubChem CID54852045
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-[[3-(4-methylphenyl)-1H-pyrazol-5-yl]methoxy]aniline
SMILESCc1ccc(-c2cc(COc3ccccc3N)[nH]n2)cc1
InChIInChI=1S/C17H17N3O/c1-12-6-8-13(9-7-12)16-10-14(19-20-16)11-21-17-5-3-2-4-15(17)18/h2-10H,11,18H2,1H3,(H,19,20)
InChIKeyKGQSIULEOISFEI-UHFFFAOYSA-N
XLogP3.55
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.55
H-Bond Donors ≤ 52
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-[[3-(4-methylphenyl)-1H-pyrazol-5-yl]methoxy]aniline?
The IUPAC name of 2-[[3-(4-methylphenyl)-1H-pyrazol-5-yl]methoxy]aniline (CID 54852045) is 2-[[3-(4-methylphenyl)-1H-pyrazol-5-yl]methoxy]aniline.
What is the SMILES notation for 2-[[3-(4-methylphenyl)-1H-pyrazol-5-yl]methoxy]aniline?
The canonical SMILES for 2-[[3-(4-methylphenyl)-1H-pyrazol-5-yl]methoxy]aniline is Cc1ccc(-c2cc(COc3ccccc3N)[nH]n2)cc1.
What is the InChIKey of 2-[[3-(4-methylphenyl)-1H-pyrazol-5-yl]methoxy]aniline?
The InChIKey is KGQSIULEOISFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-12-6-8-13(9-7-12)16-10-14(19-20-16)11-21-17-5-3-2-4-15(17)18/h2-10H,11,18H2,1H3,(H,19,20).
What are the key properties of 2-[[3-(4-methylphenyl)-1H-pyrazol-5-yl]methoxy]aniline?
2-[[3-(4-methylphenyl)-1H-pyrazol-5-yl]methoxy]aniline has a molecular weight of 279.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylphenyl)-1H-pyrazol-5-yl]methoxy]aniline is sourced from PubChem (CID 54852045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).