3-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline

C13H17N3O2 — CID 80748204

IUPAC3-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
SMILESCOc1cc(N)cc(Oc2c(C)nn(C)c2C)c1
InChIInChI=1S/C13H17N3O2/c1-8-13(9(2)16(3)15-8)18-12-6-10(14)5-11(7-12)17-4/h5-7H,14H2,1-4H3
InChIKeyFSKLWVSQWJBRMO-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.42
Rot. Bonds3

About 3-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline

3-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline (PubChem CID 80748204) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline.

Molecular Properties

Compound Name3-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
PubChem CID80748204
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
SMILESCOc1cc(N)cc(Oc2c(C)nn(C)c2C)c1
InChIInChI=1S/C13H17N3O2/c1-8-13(9(2)16(3)15-8)18-12-6-10(14)5-11(7-12)17-4/h5-7H,14H2,1-4H3
InChIKeyFSKLWVSQWJBRMO-UHFFFAOYSA-N
XLogP2.42
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline?
The IUPAC name of 3-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline (CID 80748204) is 3-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline.
What is the SMILES notation for 3-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline?
The canonical SMILES for 3-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline is COc1cc(N)cc(Oc2c(C)nn(C)c2C)c1.
What is the InChIKey of 3-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline?
The InChIKey is FSKLWVSQWJBRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8-13(9(2)16(3)15-8)18-12-6-10(14)5-11(7-12)17-4/h5-7H,14H2,1-4H3.
What are the key properties of 3-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline?
3-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline has a molecular weight of 247.30 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline is sourced from PubChem (CID 80748204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).