ethyl 1-(4-fluorophenyl)-5-methylsulfonyl-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate

C20H17FN4O6S — CID 21092641

IUPACethyl 1-(4-fluorophenyl)-5-methylsulfonyl-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c2c1CN(S(C)(=O)=O)c1ccc([N+](=O)[O-])cc1-2
InChIInChI=1S/C20H17FN4O6S/c1-3-31-20(26)18-16-11-23(32(2,29)30)17-9-8-14(25(27)28)10-15(17)19(16)24(22-18)13-6-4-12(21)5-7-13/h4-10H,3,11H2,1-2H3
InChIKeyYJIIMWLGXVFXTM-UHFFFAOYSA-N
MW460.44 g/mol
LogP3.04
Rot. Bonds5

About ethyl 1-(4-fluorophenyl)-5-methylsulfonyl-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate

ethyl 1-(4-fluorophenyl)-5-methylsulfonyl-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate (PubChem CID 21092641) has the molecular formula C20H17FN4O6S and a molecular weight of 460.44 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-5-methylsulfonyl-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-5-methylsulfonyl-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate
PubChem CID21092641
Molecular FormulaC20H17FN4O6S
Molecular Weight460.44 g/mol
Exact Mass460.09
IUPAC Nameethyl 1-(4-fluorophenyl)-5-methylsulfonyl-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c2c1CN(S(C)(=O)=O)c1ccc([N+](=O)[O-])cc1-2
InChIInChI=1S/C20H17FN4O6S/c1-3-31-20(26)18-16-11-23(32(2,29)30)17-9-8-14(25(27)28)10-15(17)19(16)24(22-18)13-6-4-12(21)5-7-13/h4-10H,3,11H2,1-2H3
InChIKeyYJIIMWLGXVFXTM-UHFFFAOYSA-N
XLogP3.04
TPSA124.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1-(4-fluorophenyl)-5-methylsulfonyl-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-5-methylsulfonyl-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate (CID 21092641) is ethyl 1-(4-fluorophenyl)-5-methylsulfonyl-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-5-methylsulfonyl-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-5-methylsulfonyl-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c2c1CN(S(C)(=O)=O)c1ccc([N+](=O)[O-])cc1-2.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-5-methylsulfonyl-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate?
The InChIKey is YJIIMWLGXVFXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O6S/c1-3-31-20(26)18-16-11-23(32(2,29)30)17-9-8-14(25(27)28)10-15(17)19(16)24(22-18)13-6-4-12(21)5-7-13/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-5-methylsulfonyl-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate?
ethyl 1-(4-fluorophenyl)-5-methylsulfonyl-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate has a molecular weight of 460.44 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-5-methylsulfonyl-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate is sourced from PubChem (CID 21092641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).