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

C13H17N3O — CID 112648512

IUPAC3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
SMILESCc1cc(N)cc(Oc2c(C)nn(C)c2C)c1
InChIInChI=1S/C13H17N3O/c1-8-5-11(14)7-12(6-8)17-13-9(2)15-16(4)10(13)3/h5-7H,14H2,1-4H3
InChIKeyAIHYXIJTDSAUOJ-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.72
Rot. Bonds2

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

3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline (PubChem CID 112648512) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline.

Molecular Properties

Compound Name3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
PubChem CID112648512
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
SMILESCc1cc(N)cc(Oc2c(C)nn(C)c2C)c1
InChIInChI=1S/C13H17N3O/c1-8-5-11(14)7-12(6-8)17-13-9(2)15-16(4)10(13)3/h5-7H,14H2,1-4H3
InChIKeyAIHYXIJTDSAUOJ-UHFFFAOYSA-N
XLogP2.72
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.72
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-methyl-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline?
The IUPAC name of 3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline (CID 112648512) is 3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline.
What is the SMILES notation for 3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline?
The canonical SMILES for 3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline is Cc1cc(N)cc(Oc2c(C)nn(C)c2C)c1.
What is the InChIKey of 3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline?
The InChIKey is AIHYXIJTDSAUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-8-5-11(14)7-12(6-8)17-13-9(2)15-16(4)10(13)3/h5-7H,14H2,1-4H3.
What are the key properties of 3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline?
3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline has a molecular weight of 231.30 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline is sourced from PubChem (CID 112648512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).