1-(1-ethoxyethyl)-4-(2-phenylethynyl)pyrazol-5-amine

C15H17N3O — CID 86717262

IUPAC1-(1-ethoxyethyl)-4-(2-phenylethynyl)pyrazol-5-amine
SMILESCCOC(C)n1ncc(C#Cc2ccccc2)c1N
InChIInChI=1S/C15H17N3O/c1-3-19-12(2)18-15(16)14(11-17-18)10-9-13-7-5-4-6-8-13/h4-8,11-12H,3,16H2,1-2H3
InChIKeyQTPGVDADNNCSJO-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.42
Rot. Bonds3

About 1-(1-ethoxyethyl)-4-(2-phenylethynyl)pyrazol-5-amine

1-(1-ethoxyethyl)-4-(2-phenylethynyl)pyrazol-5-amine (PubChem CID 86717262) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-(1-ethoxyethyl)-4-(2-phenylethynyl)pyrazol-5-amine.

Molecular Properties

Compound Name1-(1-ethoxyethyl)-4-(2-phenylethynyl)pyrazol-5-amine
PubChem CID86717262
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name1-(1-ethoxyethyl)-4-(2-phenylethynyl)pyrazol-5-amine
SMILESCCOC(C)n1ncc(C#Cc2ccccc2)c1N
InChIInChI=1S/C15H17N3O/c1-3-19-12(2)18-15(16)14(11-17-18)10-9-13-7-5-4-6-8-13/h4-8,11-12H,3,16H2,1-2H3
InChIKeyQTPGVDADNNCSJO-UHFFFAOYSA-N
XLogP2.42
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxyethyl)-4-(2-phenylethynyl)pyrazol-5-amine?
The IUPAC name of 1-(1-ethoxyethyl)-4-(2-phenylethynyl)pyrazol-5-amine (CID 86717262) is 1-(1-ethoxyethyl)-4-(2-phenylethynyl)pyrazol-5-amine.
What is the SMILES notation for 1-(1-ethoxyethyl)-4-(2-phenylethynyl)pyrazol-5-amine?
The canonical SMILES for 1-(1-ethoxyethyl)-4-(2-phenylethynyl)pyrazol-5-amine is CCOC(C)n1ncc(C#Cc2ccccc2)c1N.
What is the InChIKey of 1-(1-ethoxyethyl)-4-(2-phenylethynyl)pyrazol-5-amine?
The InChIKey is QTPGVDADNNCSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-3-19-12(2)18-15(16)14(11-17-18)10-9-13-7-5-4-6-8-13/h4-8,11-12H,3,16H2,1-2H3.
What are the key properties of 1-(1-ethoxyethyl)-4-(2-phenylethynyl)pyrazol-5-amine?
1-(1-ethoxyethyl)-4-(2-phenylethynyl)pyrazol-5-amine has a molecular weight of 255.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxyethyl)-4-(2-phenylethynyl)pyrazol-5-amine is sourced from PubChem (CID 86717262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).