4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]aniline

C13H17N3O — CID 19626859

IUPAC4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]aniline
SMILESCCn1cc(COc2ccc(N)cc2)c(C)n1
InChIInChI=1S/C13H17N3O/c1-3-16-8-11(10(2)15-16)9-17-13-6-4-12(14)5-7-13/h4-8H,3,9,14H2,1-2H3
InChIKeyMYPVQEACIVOPPH-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.37
Rot. Bonds4

About 4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]aniline

4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]aniline (PubChem CID 19626859) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]aniline.

Molecular Properties

Compound Name4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]aniline
PubChem CID19626859
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]aniline
SMILESCCn1cc(COc2ccc(N)cc2)c(C)n1
InChIInChI=1S/C13H17N3O/c1-3-16-8-11(10(2)15-16)9-17-13-6-4-12(14)5-7-13/h4-8H,3,9,14H2,1-2H3
InChIKeyMYPVQEACIVOPPH-UHFFFAOYSA-N
XLogP2.37
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]aniline?
The IUPAC name of 4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]aniline (CID 19626859) is 4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]aniline.
What is the SMILES notation for 4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]aniline?
The canonical SMILES for 4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]aniline is CCn1cc(COc2ccc(N)cc2)c(C)n1.
What is the InChIKey of 4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]aniline?
The InChIKey is MYPVQEACIVOPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-3-16-8-11(10(2)15-16)9-17-13-6-4-12(14)5-7-13/h4-8H,3,9,14H2,1-2H3.
What are the key properties of 4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]aniline?
4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]aniline has a molecular weight of 231.30 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]aniline is sourced from PubChem (CID 19626859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).