ethyl 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate

C22H20N4O5 — CID 21092645

IUPACethyl 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CN(C(C)=O)c1ccc(N)cc1-2
InChIInChI=1S/C22H20N4O5/c1-3-29-22(28)20-16-10-25(12(2)27)17-6-4-13(23)8-15(17)21(16)26(24-20)14-5-7-18-19(9-14)31-11-30-18/h4-9H,3,10-11,23H2,1-2H3
InChIKeyKHDOILMLXMGPCH-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.89
Rot. Bonds3

About ethyl 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate

ethyl 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate (PubChem CID 21092645) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is ethyl 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate
PubChem CID21092645
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Nameethyl 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CN(C(C)=O)c1ccc(N)cc1-2
InChIInChI=1S/C22H20N4O5/c1-3-29-22(28)20-16-10-25(12(2)27)17-6-4-13(23)8-15(17)21(16)26(24-20)14-5-7-18-19(9-14)31-11-30-18/h4-9H,3,10-11,23H2,1-2H3
InChIKeyKHDOILMLXMGPCH-UHFFFAOYSA-N
XLogP2.89
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate (CID 21092645) is ethyl 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate is CCOC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CN(C(C)=O)c1ccc(N)cc1-2.
What is the InChIKey of ethyl 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate?
The InChIKey is KHDOILMLXMGPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-3-29-22(28)20-16-10-25(12(2)27)17-6-4-13(23)8-15(17)21(16)26(24-20)14-5-7-18-19(9-14)31-11-30-18/h4-9H,3,10-11,23H2,1-2H3.
What are the key properties of ethyl 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate?
ethyl 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate has a molecular weight of 420.43 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxylate is sourced from PubChem (CID 21092645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).