4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline

C12H15N3 — CID 4307928

IUPAC4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline
SMILESCc1cc(C)n(Cc2ccc(N)cc2)n1
InChIInChI=1S/C12H15N3/c1-9-7-10(2)15(14-9)8-11-3-5-12(13)6-4-11/h3-7H,8,13H2,1-2H3
InChIKeyCHUSCRKGELSGLN-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.13
Rot. Bonds2

About 4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline

4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline (PubChem CID 4307928) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline
PubChem CID4307928
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline
SMILESCc1cc(C)n(Cc2ccc(N)cc2)n1
InChIInChI=1S/C12H15N3/c1-9-7-10(2)15(14-9)8-11-3-5-12(13)6-4-11/h3-7H,8,13H2,1-2H3
InChIKeyCHUSCRKGELSGLN-UHFFFAOYSA-N
XLogP2.13
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline?
The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline (CID 4307928) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline.
What is the SMILES notation for 4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline?
The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline is Cc1cc(C)n(Cc2ccc(N)cc2)n1.
What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline?
The InChIKey is CHUSCRKGELSGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-9-7-10(2)15(14-9)8-11-3-5-12(13)6-4-11/h3-7H,8,13H2,1-2H3.
What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline?
4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline has a molecular weight of 201.27 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline is sourced from PubChem (CID 4307928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).