ethyl 1-(4-aminobutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate

C16H19Cl2N3O2 — CID 146676949

IUPACethyl 1-(4-aminobutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCCCN)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H19Cl2N3O2/c1-2-23-16(22)12-10-21(8-4-3-7-19)20-15(12)11-5-6-13(17)14(18)9-11/h5-6,9-10H,2-4,7-8,19H2,1H3
InChIKeyXOCDXRVHDVXMSJ-UHFFFAOYSA-N
MW356.25 g/mol
LogP3.77
Rot. Bonds7

About ethyl 1-(4-aminobutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate

ethyl 1-(4-aminobutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate (PubChem CID 146676949) has the molecular formula C16H19Cl2N3O2 and a molecular weight of 356.25 g/mol. Its IUPAC name is ethyl 1-(4-aminobutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-aminobutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate
PubChem CID146676949
Molecular FormulaC16H19Cl2N3O2
Molecular Weight356.25 g/mol
Exact Mass355.09
IUPAC Nameethyl 1-(4-aminobutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCCCN)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H19Cl2N3O2/c1-2-23-16(22)12-10-21(8-4-3-7-19)20-15(12)11-5-6-13(17)14(18)9-11/h5-6,9-10H,2-4,7-8,19H2,1H3
InChIKeyXOCDXRVHDVXMSJ-UHFFFAOYSA-N
XLogP3.77
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 1-(4-aminobutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-aminobutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate (CID 146676949) is ethyl 1-(4-aminobutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-aminobutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-aminobutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(CCCCN)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 1-(4-aminobutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate?
The InChIKey is XOCDXRVHDVXMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3O2/c1-2-23-16(22)12-10-21(8-4-3-7-19)20-15(12)11-5-6-13(17)14(18)9-11/h5-6,9-10H,2-4,7-8,19H2,1H3.
What are the key properties of ethyl 1-(4-aminobutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate?
ethyl 1-(4-aminobutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate has a molecular weight of 356.25 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-aminobutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 146676949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).