2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-N-ethylethanamine

C13H15Cl2N3 — CID 112754935

IUPAC2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-N-ethylethanamine
SMILESCCNCCc1cnn(-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C13H15Cl2N3/c1-2-16-6-5-10-8-17-18(9-10)13-4-3-11(14)7-12(13)15/h3-4,7-9,16H,2,5-6H2,1H3
InChIKeyJEQIHAMMNIRQGJ-UHFFFAOYSA-N
MW284.19 g/mol
LogP3.33
Rot. Bonds5

About 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-N-ethylethanamine

2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-N-ethylethanamine (PubChem CID 112754935) has the molecular formula C13H15Cl2N3 and a molecular weight of 284.19 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-N-ethylethanamine
PubChem CID112754935
Molecular FormulaC13H15Cl2N3
Molecular Weight284.19 g/mol
Exact Mass283.06
IUPAC Name2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-N-ethylethanamine
SMILESCCNCCc1cnn(-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C13H15Cl2N3/c1-2-16-6-5-10-8-17-18(9-10)13-4-3-11(14)7-12(13)15/h3-4,7-9,16H,2,5-6H2,1H3
InChIKeyJEQIHAMMNIRQGJ-UHFFFAOYSA-N
XLogP3.33
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-N-ethylethanamine?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-N-ethylethanamine (CID 112754935) is 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-N-ethylethanamine.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-N-ethylethanamine?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-N-ethylethanamine is CCNCCc1cnn(-c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-N-ethylethanamine?
The InChIKey is JEQIHAMMNIRQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3/c1-2-16-6-5-10-8-17-18(9-10)13-4-3-11(14)7-12(13)15/h3-4,7-9,16H,2,5-6H2,1H3.
What are the key properties of 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-N-ethylethanamine?
2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-N-ethylethanamine has a molecular weight of 284.19 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-N-ethylethanamine is sourced from PubChem (CID 112754935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).