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

C11H13N3 — CID 82405406

IUPAC4-methyl-3-(3-methylpyrazol-1-yl)aniline
SMILESCc1ccn(-c2cc(N)ccc2C)n1
InChIInChI=1S/C11H13N3/c1-8-3-4-10(12)7-11(8)14-6-5-9(2)13-14/h3-7H,12H2,1-2H3
InChIKeyVRRKWSMTOAGWPW-UHFFFAOYSA-N
MW187.25 g/mol
LogP2.07
Rot. Bonds1

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

4-methyl-3-(3-methylpyrazol-1-yl)aniline (PubChem CID 82405406) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 4-methyl-3-(3-methylpyrazol-1-yl)aniline.

Molecular Properties

Compound Name4-methyl-3-(3-methylpyrazol-1-yl)aniline
PubChem CID82405406
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name4-methyl-3-(3-methylpyrazol-1-yl)aniline
SMILESCc1ccn(-c2cc(N)ccc2C)n1
InChIInChI=1S/C11H13N3/c1-8-3-4-10(12)7-11(8)14-6-5-9(2)13-14/h3-7H,12H2,1-2H3
InChIKeyVRRKWSMTOAGWPW-UHFFFAOYSA-N
XLogP2.07
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 52.07
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 4-methyl-3-(3-methylpyrazol-1-yl)aniline?
The IUPAC name of 4-methyl-3-(3-methylpyrazol-1-yl)aniline (CID 82405406) is 4-methyl-3-(3-methylpyrazol-1-yl)aniline.
What is the SMILES notation for 4-methyl-3-(3-methylpyrazol-1-yl)aniline?
The canonical SMILES for 4-methyl-3-(3-methylpyrazol-1-yl)aniline is Cc1ccn(-c2cc(N)ccc2C)n1.
What is the InChIKey of 4-methyl-3-(3-methylpyrazol-1-yl)aniline?
The InChIKey is VRRKWSMTOAGWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3/c1-8-3-4-10(12)7-11(8)14-6-5-9(2)13-14/h3-7H,12H2,1-2H3.
What are the key properties of 4-methyl-3-(3-methylpyrazol-1-yl)aniline?
4-methyl-3-(3-methylpyrazol-1-yl)aniline has a molecular weight of 187.25 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-methylpyrazol-1-yl)aniline is sourced from PubChem (CID 82405406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).