3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]aniline

C17H17N3 — CID 63338103

IUPAC3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]aniline
SMILESCc1ccccc1Cn1cc(-c2cccc(N)c2)cn1
InChIInChI=1S/C17H17N3/c1-13-5-2-3-6-15(13)11-20-12-16(10-19-20)14-7-4-8-17(18)9-14/h2-10,12H,11,18H2,1H3
InChIKeyHIMSDTNYVKBOJD-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.49
Rot. Bonds3

About 3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]aniline

3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]aniline (PubChem CID 63338103) has the molecular formula C17H17N3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]aniline.

Molecular Properties

Compound Name3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]aniline
PubChem CID63338103
Molecular FormulaC17H17N3
Molecular Weight263.34 g/mol
Exact Mass263.14
IUPAC Name3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]aniline
SMILESCc1ccccc1Cn1cc(-c2cccc(N)c2)cn1
InChIInChI=1S/C17H17N3/c1-13-5-2-3-6-15(13)11-20-12-16(10-19-20)14-7-4-8-17(18)9-14/h2-10,12H,11,18H2,1H3
InChIKeyHIMSDTNYVKBOJD-UHFFFAOYSA-N
XLogP3.49
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.49
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 3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]aniline?
The IUPAC name of 3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]aniline (CID 63338103) is 3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]aniline.
What is the SMILES notation for 3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]aniline?
The canonical SMILES for 3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]aniline is Cc1ccccc1Cn1cc(-c2cccc(N)c2)cn1.
What is the InChIKey of 3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]aniline?
The InChIKey is HIMSDTNYVKBOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3/c1-13-5-2-3-6-15(13)11-20-12-16(10-19-20)14-7-4-8-17(18)9-14/h2-10,12H,11,18H2,1H3.
What are the key properties of 3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]aniline?
3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]aniline has a molecular weight of 263.34 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]aniline is sourced from PubChem (CID 63338103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).