3-(1-methylpyrazol-4-yl)aniline

C10H11N3 — CID 28875330

IUPAC3-(1-methylpyrazol-4-yl)aniline
SMILESCn1cc(-c2cccc(N)c2)cn1
InChIInChI=1S/C10H11N3/c1-13-7-9(6-12-13)8-3-2-4-10(11)5-8/h2-7H,11H2,1H3
InChIKeyHFXYSXJBVBJYMT-UHFFFAOYSA-N
MW173.22 g/mol
LogP1.67
Rot. Bonds1

About 3-(1-methylpyrazol-4-yl)aniline

3-(1-methylpyrazol-4-yl)aniline (PubChem CID 28875330) has the molecular formula C10H11N3 and a molecular weight of 173.22 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)aniline.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)aniline
PubChem CID28875330
Molecular FormulaC10H11N3
Molecular Weight173.22 g/mol
Exact Mass173.10
IUPAC Name3-(1-methylpyrazol-4-yl)aniline
SMILESCn1cc(-c2cccc(N)c2)cn1
InChIInChI=1S/C10H11N3/c1-13-7-9(6-12-13)8-3-2-4-10(11)5-8/h2-7H,11H2,1H3
InChIKeyHFXYSXJBVBJYMT-UHFFFAOYSA-N
XLogP1.67
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 51.67
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-methylpyrazol-4-yl)aniline?
The IUPAC name of 3-(1-methylpyrazol-4-yl)aniline (CID 28875330) is 3-(1-methylpyrazol-4-yl)aniline.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)aniline?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)aniline is Cn1cc(-c2cccc(N)c2)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)aniline?
The InChIKey is HFXYSXJBVBJYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3/c1-13-7-9(6-12-13)8-3-2-4-10(11)5-8/h2-7H,11H2,1H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)aniline?
3-(1-methylpyrazol-4-yl)aniline has a molecular weight of 173.22 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)aniline is sourced from PubChem (CID 28875330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).