4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]aniline

C17H17N3O2 — CID 46888032

IUPAC4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]aniline
SMILESCOc1ccc(-c2cc(-c3ccc(N)cc3)[nH]n2)cc1OC
InChIInChI=1S/C17H17N3O2/c1-21-16-8-5-12(9-17(16)22-2)15-10-14(19-20-15)11-3-6-13(18)7-4-11/h3-10H,18H2,1-2H3,(H,19,20)
InChIKeyOYYVNDXOOOTKSE-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.34
Rot. Bonds4

About 4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]aniline

4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]aniline (PubChem CID 46888032) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]aniline.

Molecular Properties

Compound Name4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]aniline
PubChem CID46888032
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]aniline
SMILESCOc1ccc(-c2cc(-c3ccc(N)cc3)[nH]n2)cc1OC
InChIInChI=1S/C17H17N3O2/c1-21-16-8-5-12(9-17(16)22-2)15-10-14(19-20-15)11-3-6-13(18)7-4-11/h3-10H,18H2,1-2H3,(H,19,20)
InChIKeyOYYVNDXOOOTKSE-UHFFFAOYSA-N
XLogP3.34
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.34
H-Bond Donors ≤ 52
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-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]aniline?
The IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]aniline (CID 46888032) is 4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]aniline.
What is the SMILES notation for 4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]aniline?
The canonical SMILES for 4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]aniline is COc1ccc(-c2cc(-c3ccc(N)cc3)[nH]n2)cc1OC.
What is the InChIKey of 4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]aniline?
The InChIKey is OYYVNDXOOOTKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-21-16-8-5-12(9-17(16)22-2)15-10-14(19-20-15)11-3-6-13(18)7-4-11/h3-10H,18H2,1-2H3,(H,19,20).
What are the key properties of 4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]aniline?
4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]aniline has a molecular weight of 295.34 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]aniline is sourced from PubChem (CID 46888032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).