3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-methylaniline

C14H19N3 — CID 63805681

IUPAC3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-methylaniline
SMILESCCn1nc(C)c(-c2cc(N)ccc2C)c1C
InChIInChI=1S/C14H19N3/c1-5-17-11(4)14(10(3)16-17)13-8-12(15)7-6-9(13)2/h6-8H,5,15H2,1-4H3
InChIKeyHKNCZTWBAYNIGD-UHFFFAOYSA-N
MW229.33 g/mol
LogP3.08
Rot. Bonds2

About 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-methylaniline

3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-methylaniline (PubChem CID 63805681) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-methylaniline.

Molecular Properties

Compound Name3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-methylaniline
PubChem CID63805681
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-methylaniline
SMILESCCn1nc(C)c(-c2cc(N)ccc2C)c1C
InChIInChI=1S/C14H19N3/c1-5-17-11(4)14(10(3)16-17)13-8-12(15)7-6-9(13)2/h6-8H,5,15H2,1-4H3
InChIKeyHKNCZTWBAYNIGD-UHFFFAOYSA-N
XLogP3.08
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 53.08
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-ethyl-3,5-dimethylpyrazol-4-yl)-4-methylaniline?
The IUPAC name of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-methylaniline (CID 63805681) is 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-methylaniline.
What is the SMILES notation for 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-methylaniline?
The canonical SMILES for 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-methylaniline is CCn1nc(C)c(-c2cc(N)ccc2C)c1C.
What is the InChIKey of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-methylaniline?
The InChIKey is HKNCZTWBAYNIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-5-17-11(4)14(10(3)16-17)13-8-12(15)7-6-9(13)2/h6-8H,5,15H2,1-4H3.
What are the key properties of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-methylaniline?
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-methylaniline has a molecular weight of 229.33 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-methylaniline is sourced from PubChem (CID 63805681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).