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

C13H17N3O — CID 82513091

IUPAC3-methoxy-4-(3,4,5-trimethylpyrazol-1-yl)aniline
SMILESCOc1cc(N)ccc1-n1nc(C)c(C)c1C
InChIInChI=1S/C13H17N3O/c1-8-9(2)15-16(10(8)3)12-6-5-11(14)7-13(12)17-4/h5-7H,14H2,1-4H3
InChIKeySRTHEUGFQJUFBI-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.39
Rot. Bonds2

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

3-methoxy-4-(3,4,5-trimethylpyrazol-1-yl)aniline (PubChem CID 82513091) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-methoxy-4-(3,4,5-trimethylpyrazol-1-yl)aniline.

Molecular Properties

Compound Name3-methoxy-4-(3,4,5-trimethylpyrazol-1-yl)aniline
PubChem CID82513091
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-methoxy-4-(3,4,5-trimethylpyrazol-1-yl)aniline
SMILESCOc1cc(N)ccc1-n1nc(C)c(C)c1C
InChIInChI=1S/C13H17N3O/c1-8-9(2)15-16(10(8)3)12-6-5-11(14)7-13(12)17-4/h5-7H,14H2,1-4H3
InChIKeySRTHEUGFQJUFBI-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
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-4-(3-methyl-1,2,4-triazol-1-yl)aniline
CID 59577818
3-methoxy-4-(5-methylimidazol-1-yl)aniline
CID 59577843
1-(5-amino-2-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 82514238
1-(4-methoxy-3-methylphenyl)-3,4,5-trimethylpyrazole
CID 118236588
ethane;3-methoxy-4-(4-methylimidazol-1-yl)aniline
CID 144841192
3-methoxy-4-(5-propan-2-yltetrazol-1-yl)aniline
CID 62075344
4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide
CID 81303476
4-(4-chloroimidazol-1-yl)-3-methoxyaniline
CID 58075757
1-(2-methoxy-3-methylphenyl)-3,4,5-trimethylpyrazole
CID 118271513
ethane;methane;3-methoxy-4-methylaniline
CID 144516222
ethyl 3-amino-4-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 61311140
2-(3,4,5-trimethylpyrazol-1-yl)-1,3-benzoxazol-6-amine
CID 79892675

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(3,4,5-trimethylpyrazol-1-yl)aniline?
The IUPAC name of 3-methoxy-4-(3,4,5-trimethylpyrazol-1-yl)aniline (CID 82513091) is 3-methoxy-4-(3,4,5-trimethylpyrazol-1-yl)aniline.
What is the SMILES notation for 3-methoxy-4-(3,4,5-trimethylpyrazol-1-yl)aniline?
The canonical SMILES for 3-methoxy-4-(3,4,5-trimethylpyrazol-1-yl)aniline is COc1cc(N)ccc1-n1nc(C)c(C)c1C.
What is the InChIKey of 3-methoxy-4-(3,4,5-trimethylpyrazol-1-yl)aniline?
The InChIKey is SRTHEUGFQJUFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-8-9(2)15-16(10(8)3)12-6-5-11(14)7-13(12)17-4/h5-7H,14H2,1-4H3.
What are the key properties of 3-methoxy-4-(3,4,5-trimethylpyrazol-1-yl)aniline?
3-methoxy-4-(3,4,5-trimethylpyrazol-1-yl)aniline has a molecular weight of 231.30 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(3,4,5-trimethylpyrazol-1-yl)aniline is sourced from PubChem (CID 82513091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).