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

C22H18N4O7 — CID 21092643

IUPACethyl 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CN(C(C)=O)c1ccc([N+](=O)[O-])cc1-2
InChIInChI=1S/C22H18N4O7/c1-3-31-22(28)20-16-10-24(12(2)27)17-6-4-14(26(29)30)8-15(17)21(16)25(23-20)13-5-7-18-19(9-13)33-11-32-18/h4-9H,3,10-11H2,1-2H3
InChIKeyKYHODNBHOASXOP-UHFFFAOYSA-N
MW450.41 g/mol
LogP3.22
Rot. Bonds4

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

ethyl 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate (PubChem CID 21092643) has the molecular formula C22H18N4O7 and a molecular weight of 450.41 g/mol. Its IUPAC name is ethyl 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate
PubChem CID21092643
Molecular FormulaC22H18N4O7
Molecular Weight450.41 g/mol
Exact Mass450.12
IUPAC Nameethyl 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CN(C(C)=O)c1ccc([N+](=O)[O-])cc1-2
InChIInChI=1S/C22H18N4O7/c1-3-31-22(28)20-16-10-24(12(2)27)17-6-4-14(26(29)30)8-15(17)21(16)25(23-20)13-5-7-18-19(9-13)33-11-32-18/h4-9H,3,10-11H2,1-2H3
InChIKeyKYHODNBHOASXOP-UHFFFAOYSA-N
XLogP3.22
TPSA126.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate (CID 21092643) is ethyl 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate is CCOC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CN(C(C)=O)c1ccc([N+](=O)[O-])cc1-2.
What is the InChIKey of ethyl 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate?
The InChIKey is KYHODNBHOASXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O7/c1-3-31-22(28)20-16-10-24(12(2)27)17-6-4-14(26(29)30)8-15(17)21(16)25(23-20)13-5-7-18-19(9-13)33-11-32-18/h4-9H,3,10-11H2,1-2H3.
What are the key properties of ethyl 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate?
ethyl 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate has a molecular weight of 450.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate is sourced from PubChem (CID 21092643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).