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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Related Compounds

3-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
CID 80748204
3-propoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
CID 80747977
3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
CID 80877774
4-(3,5-dichlorophenoxy)-1,3,5-trimethylpyrazole
CID 58077329
4,5-dimethoxy-2-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
CID 83008583
1-[3-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanamine
CID 79167110
5-amino-N-methyl-2-(1,3,5-trimethylpyrazol-4-yl)oxybenzenesulfonamide
CID 103287840
N-[[3-fluoro-5-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]methyl]cyclopropanamine
CID 106533506
N'-hydroxy-2-methyl-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzenecarboximidamide
CID 81277838
(1R)-1-[5-(1,3,5-trimethylpyrazol-4-yl)oxy-2-pyridinyl]ethanamine
CID 83123786
2-ethyl-6-(1,3,5-trimethylpyrazol-4-yl)oxypyrimidin-4-amine
CID 80941475
4-hydrazinyl-6-(1,3,5-trimethylpyrazol-4-yl)oxypyrimidin-2-amine
CID 80922318

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).