3-(1-cyclopropylpyrazol-4-yl)-5-methoxyaniline

C13H15N3O — CID 171512227

IUPAC3-(1-cyclopropylpyrazol-4-yl)-5-methoxyaniline
SMILESCOc1cc(N)cc(-c2cnn(C3CC3)c2)c1
InChIInChI=1S/C13H15N3O/c1-17-13-5-9(4-11(14)6-13)10-7-15-16(8-10)12-2-3-12/h4-8,12H,2-3,14H2,1H3
InChIKeyIETHGYCSDHYAGU-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.48
Rot. Bonds3

About 3-(1-cyclopropylpyrazol-4-yl)-5-methoxyaniline

3-(1-cyclopropylpyrazol-4-yl)-5-methoxyaniline (PubChem CID 171512227) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(1-cyclopropylpyrazol-4-yl)-5-methoxyaniline.

Molecular Properties

Compound Name3-(1-cyclopropylpyrazol-4-yl)-5-methoxyaniline
PubChem CID171512227
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name3-(1-cyclopropylpyrazol-4-yl)-5-methoxyaniline
SMILESCOc1cc(N)cc(-c2cnn(C3CC3)c2)c1
InChIInChI=1S/C13H15N3O/c1-17-13-5-9(4-11(14)6-13)10-7-15-16(8-10)12-2-3-12/h4-8,12H,2-3,14H2,1H3
InChIKeyIETHGYCSDHYAGU-UHFFFAOYSA-N
XLogP2.48
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyclopropylpyrazol-4-yl)-5-methoxyaniline?
The IUPAC name of 3-(1-cyclopropylpyrazol-4-yl)-5-methoxyaniline (CID 171512227) is 3-(1-cyclopropylpyrazol-4-yl)-5-methoxyaniline.
What is the SMILES notation for 3-(1-cyclopropylpyrazol-4-yl)-5-methoxyaniline?
The canonical SMILES for 3-(1-cyclopropylpyrazol-4-yl)-5-methoxyaniline is COc1cc(N)cc(-c2cnn(C3CC3)c2)c1.
What is the InChIKey of 3-(1-cyclopropylpyrazol-4-yl)-5-methoxyaniline?
The InChIKey is IETHGYCSDHYAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-17-13-5-9(4-11(14)6-13)10-7-15-16(8-10)12-2-3-12/h4-8,12H,2-3,14H2,1H3.
What are the key properties of 3-(1-cyclopropylpyrazol-4-yl)-5-methoxyaniline?
3-(1-cyclopropylpyrazol-4-yl)-5-methoxyaniline has a molecular weight of 229.28 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropylpyrazol-4-yl)-5-methoxyaniline is sourced from PubChem (CID 171512227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).