4-(3,5-dimethylpyrazol-1-yl)-2-methoxy-5-methylaniline

C13H17N3O — CID 82390546

IUPAC4-(3,5-dimethylpyrazol-1-yl)-2-methoxy-5-methylaniline
SMILESCOc1cc(-n2nc(C)cc2C)c(C)cc1N
InChIInChI=1S/C13H17N3O/c1-8-5-11(14)13(17-4)7-12(8)16-10(3)6-9(2)15-16/h5-7H,14H2,1-4H3
InChIKeyCUWZHCXBFOGOFA-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.39
Rot. Bonds2

About 4-(3,5-dimethylpyrazol-1-yl)-2-methoxy-5-methylaniline

4-(3,5-dimethylpyrazol-1-yl)-2-methoxy-5-methylaniline (PubChem CID 82390546) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-2-methoxy-5-methylaniline.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-2-methoxy-5-methylaniline
PubChem CID82390546
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-2-methoxy-5-methylaniline
SMILESCOc1cc(-n2nc(C)cc2C)c(C)cc1N
InChIInChI=1S/C13H17N3O/c1-8-5-11(14)13(17-4)7-12(8)16-10(3)6-9(2)15-16/h5-7H,14H2,1-4H3
InChIKeyCUWZHCXBFOGOFA-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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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-2-methoxy-5-methylaniline?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-2-methoxy-5-methylaniline (CID 82390546) is 4-(3,5-dimethylpyrazol-1-yl)-2-methoxy-5-methylaniline.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-2-methoxy-5-methylaniline?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-2-methoxy-5-methylaniline is COc1cc(-n2nc(C)cc2C)c(C)cc1N.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-2-methoxy-5-methylaniline?
The InChIKey is CUWZHCXBFOGOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-8-5-11(14)13(17-4)7-12(8)16-10(3)6-9(2)15-16/h5-7H,14H2,1-4H3.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-2-methoxy-5-methylaniline?
4-(3,5-dimethylpyrazol-1-yl)-2-methoxy-5-methylaniline 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 4-(3,5-dimethylpyrazol-1-yl)-2-methoxy-5-methylaniline is sourced from PubChem (CID 82390546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).