4-methoxy-2-(1H-pyrazol-4-ylmethyl)aniline

C11H13N3O — CID 105455338

IUPAC4-methoxy-2-(1H-pyrazol-4-ylmethyl)aniline
SMILESCOc1ccc(N)c(Cc2cn[nH]c2)c1
InChIInChI=1S/C11H13N3O/c1-15-10-2-3-11(12)9(5-10)4-8-6-13-14-7-8/h2-3,5-7H,4,12H2,1H3,(H,13,14)
InChIKeyHFEZVRWYBYKHNV-UHFFFAOYSA-N
MW203.25 g/mol
LogP1.59
Rot. Bonds3

About 4-methoxy-2-(1H-pyrazol-4-ylmethyl)aniline

4-methoxy-2-(1H-pyrazol-4-ylmethyl)aniline (PubChem CID 105455338) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is 4-methoxy-2-(1H-pyrazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-methoxy-2-(1H-pyrazol-4-ylmethyl)aniline
PubChem CID105455338
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name4-methoxy-2-(1H-pyrazol-4-ylmethyl)aniline
SMILESCOc1ccc(N)c(Cc2cn[nH]c2)c1
InChIInChI=1S/C11H13N3O/c1-15-10-2-3-11(12)9(5-10)4-8-6-13-14-7-8/h2-3,5-7H,4,12H2,1H3,(H,13,14)
InChIKeyHFEZVRWYBYKHNV-UHFFFAOYSA-N
XLogP1.59
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methoxy-2-(1H-pyrazol-4-ylmethyl)aniline?
The IUPAC name of 4-methoxy-2-(1H-pyrazol-4-ylmethyl)aniline (CID 105455338) is 4-methoxy-2-(1H-pyrazol-4-ylmethyl)aniline.
What is the SMILES notation for 4-methoxy-2-(1H-pyrazol-4-ylmethyl)aniline?
The canonical SMILES for 4-methoxy-2-(1H-pyrazol-4-ylmethyl)aniline is COc1ccc(N)c(Cc2cn[nH]c2)c1.
What is the InChIKey of 4-methoxy-2-(1H-pyrazol-4-ylmethyl)aniline?
The InChIKey is HFEZVRWYBYKHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-15-10-2-3-11(12)9(5-10)4-8-6-13-14-7-8/h2-3,5-7H,4,12H2,1H3,(H,13,14).
What are the key properties of 4-methoxy-2-(1H-pyrazol-4-ylmethyl)aniline?
4-methoxy-2-(1H-pyrazol-4-ylmethyl)aniline has a molecular weight of 203.25 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(1H-pyrazol-4-ylmethyl)aniline is sourced from PubChem (CID 105455338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).