3-[1-(6-ethoxypyrimidin-4-yl)pyrazol-4-yl]aniline

C15H15N5O — CID 66320358

IUPAC3-[1-(6-ethoxypyrimidin-4-yl)pyrazol-4-yl]aniline
SMILESCCOc1cc(-n2cc(-c3cccc(N)c3)cn2)ncn1
InChIInChI=1S/C15H15N5O/c1-2-21-15-7-14(17-10-18-15)20-9-12(8-19-20)11-4-3-5-13(16)6-11/h3-10H,2,16H2,1H3
InChIKeyNKEBFLUEPMBWBI-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.31
Rot. Bonds4

About 3-[1-(6-ethoxypyrimidin-4-yl)pyrazol-4-yl]aniline

3-[1-(6-ethoxypyrimidin-4-yl)pyrazol-4-yl]aniline (PubChem CID 66320358) has the molecular formula C15H15N5O and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-[1-(6-ethoxypyrimidin-4-yl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name3-[1-(6-ethoxypyrimidin-4-yl)pyrazol-4-yl]aniline
PubChem CID66320358
Molecular FormulaC15H15N5O
Molecular Weight281.32 g/mol
Exact Mass281.13
IUPAC Name3-[1-(6-ethoxypyrimidin-4-yl)pyrazol-4-yl]aniline
SMILESCCOc1cc(-n2cc(-c3cccc(N)c3)cn2)ncn1
InChIInChI=1S/C15H15N5O/c1-2-21-15-7-14(17-10-18-15)20-9-12(8-19-20)11-4-3-5-13(16)6-11/h3-10H,2,16H2,1H3
InChIKeyNKEBFLUEPMBWBI-UHFFFAOYSA-N
XLogP2.31
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-ethoxypyrimidin-4-yl)pyrazol-4-yl]aniline?
The IUPAC name of 3-[1-(6-ethoxypyrimidin-4-yl)pyrazol-4-yl]aniline (CID 66320358) is 3-[1-(6-ethoxypyrimidin-4-yl)pyrazol-4-yl]aniline.
What is the SMILES notation for 3-[1-(6-ethoxypyrimidin-4-yl)pyrazol-4-yl]aniline?
The canonical SMILES for 3-[1-(6-ethoxypyrimidin-4-yl)pyrazol-4-yl]aniline is CCOc1cc(-n2cc(-c3cccc(N)c3)cn2)ncn1.
What is the InChIKey of 3-[1-(6-ethoxypyrimidin-4-yl)pyrazol-4-yl]aniline?
The InChIKey is NKEBFLUEPMBWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O/c1-2-21-15-7-14(17-10-18-15)20-9-12(8-19-20)11-4-3-5-13(16)6-11/h3-10H,2,16H2,1H3.
What are the key properties of 3-[1-(6-ethoxypyrimidin-4-yl)pyrazol-4-yl]aniline?
3-[1-(6-ethoxypyrimidin-4-yl)pyrazol-4-yl]aniline has a molecular weight of 281.32 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-ethoxypyrimidin-4-yl)pyrazol-4-yl]aniline is sourced from PubChem (CID 66320358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).