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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Related Compounds

5-Acetyl-1-(1,3-benzodioxol-5-yl)-8-[(methylsulfonyl)amino]-4,5-dihydro-1h-pyrazolo[4,3-c]quinoline-3-carboxamide
CID 21092634
5-Acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4,5-dihydro-1h-pyrazolo[4,3-c]quinoline-3-carboxamide acetate
CID 10138855
5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide
CID 10138856
N-(1,3-benzodioxol-5-yl)-3-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-N-methylbenzamide
CID 142428773
N-(1,3-benzodioxol-5-yl)-3-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-N-methylbenzamide
CID 142428852
ethyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butanoate
CID 142428881
Ethyl 2-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-3-carboxylate
CID 142428926
methyl 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 153306417
ethyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 155051105
Ethyl 1-[1,3-benzodioxol-5-yl]-8-nitro-1,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylate
CID 21092639
ethyl 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazolo[4,3-c]quinoline-3-carboxylate
CID 21092645
Ethyl 8-amino-1-[1,3-benzodioxol-5-yl]-1,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylate
CID 21092647

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).