ethyl 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine-2-carboxylate

C24H28Cl2N4O3 — CID 90644226

IUPACethyl 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIInChI=1S/C24H28Cl2N4O3/c1-2-32-24(31)21-17-18-16-19(8-10-30(18)27-21)33-15-4-3-9-28-11-13-29(14-12-28)22-7-5-6-20(25)23(22)26/h5-8,10,16-17H,2-4,9,11-15H2,1H3
InChIKeyHXHZPLKJASKRCI-UHFFFAOYSA-N
MW491.42 g/mol
LogP4.80
Rot. Bonds9

About ethyl 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine-2-carboxylate

ethyl 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine-2-carboxylate (PubChem CID 90644226) has the molecular formula C24H28Cl2N4O3 and a molecular weight of 491.42 g/mol. Its IUPAC name is ethyl 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine-2-carboxylate
PubChem CID90644226
Molecular FormulaC24H28Cl2N4O3
Molecular Weight491.42 g/mol
Exact Mass490.15
IUPAC Nameethyl 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIInChI=1S/C24H28Cl2N4O3/c1-2-32-24(31)21-17-18-16-19(8-10-30(18)27-21)33-15-4-3-9-28-11-13-29(14-12-28)22-7-5-6-20(25)23(22)26/h5-8,10,16-17H,2-4,9,11-15H2,1H3
InChIKeyHXHZPLKJASKRCI-UHFFFAOYSA-N
XLogP4.80
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine-2-carboxylate?
The IUPAC name of ethyl 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine-2-carboxylate (CID 90644226) is ethyl 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine-2-carboxylate is CCOC(=O)c1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1.
What is the InChIKey of ethyl 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine-2-carboxylate?
The InChIKey is HXHZPLKJASKRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4O3/c1-2-32-24(31)21-17-18-16-19(8-10-30(18)27-21)33-15-4-3-9-28-11-13-29(14-12-28)22-7-5-6-20(25)23(22)26/h5-8,10,16-17H,2-4,9,11-15H2,1H3.
What are the key properties of ethyl 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine-2-carboxylate?
ethyl 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine-2-carboxylate has a molecular weight of 491.42 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine-2-carboxylate is sourced from PubChem (CID 90644226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).