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

C15H21N3O2 — CID 80747977

IUPAC3-propoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
SMILESCCCOc1cc(N)cc(Oc2c(C)nn(C)c2C)c1
InChIInChI=1S/C15H21N3O2/c1-5-6-19-13-7-12(16)8-14(9-13)20-15-10(2)17-18(4)11(15)3/h7-9H,5-6,16H2,1-4H3
InChIKeyOCXUQRUFBBNMHW-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.20
Rot. Bonds5

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

3-propoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline (PubChem CID 80747977) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-propoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline.

Molecular Properties

Compound Name3-propoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
PubChem CID80747977
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-propoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
SMILESCCCOc1cc(N)cc(Oc2c(C)nn(C)c2C)c1
InChIInChI=1S/C15H21N3O2/c1-5-6-19-13-7-12(16)8-14(9-13)20-15-10(2)17-18(4)11(15)3/h7-9H,5-6,16H2,1-4H3
InChIKeyOCXUQRUFBBNMHW-UHFFFAOYSA-N
XLogP3.20
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.20
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-propoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline?
The IUPAC name of 3-propoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline (CID 80747977) is 3-propoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline.
What is the SMILES notation for 3-propoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline?
The canonical SMILES for 3-propoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline is CCCOc1cc(N)cc(Oc2c(C)nn(C)c2C)c1.
What is the InChIKey of 3-propoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline?
The InChIKey is OCXUQRUFBBNMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-5-6-19-13-7-12(16)8-14(9-13)20-15-10(2)17-18(4)11(15)3/h7-9H,5-6,16H2,1-4H3.
What are the key properties of 3-propoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline?
3-propoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline has a molecular weight of 275.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline is sourced from PubChem (CID 80747977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).