ethyl 3-(4-methylphenyl)-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline-8-carboxylate

C26H20N4O4 — CID 46251423

IUPACethyl 3-(4-methylphenyl)-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline-8-carboxylate
SMILESCCOC(=O)c1ccc2ncc3c(-c4ccc(C)cc4)nn(-c4cccc([N+](=O)[O-])c4)c3c2c1
InChIInChI=1S/C26H20N4O4/c1-3-34-26(31)18-11-12-23-21(13-18)25-22(15-27-23)24(17-9-7-16(2)8-10-17)28-29(25)19-5-4-6-20(14-19)30(32)33/h4-15H,3H2,1-2H3
InChIKeyRXXXRVLKEQCPFU-UHFFFAOYSA-N
MW452.47 g/mol
LogP5.63
Rot. Bonds5

About ethyl 3-(4-methylphenyl)-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline-8-carboxylate

ethyl 3-(4-methylphenyl)-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline-8-carboxylate (PubChem CID 46251423) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline-8-carboxylate
PubChem CID46251423
Molecular FormulaC26H20N4O4
Molecular Weight452.47 g/mol
Exact Mass452.15
IUPAC Nameethyl 3-(4-methylphenyl)-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline-8-carboxylate
SMILESCCOC(=O)c1ccc2ncc3c(-c4ccc(C)cc4)nn(-c4cccc([N+](=O)[O-])c4)c3c2c1
InChIInChI=1S/C26H20N4O4/c1-3-34-26(31)18-11-12-23-21(13-18)25-22(15-27-23)24(17-9-7-16(2)8-10-17)28-29(25)19-5-4-6-20(14-19)30(32)33/h4-15H,3H2,1-2H3
InChIKeyRXXXRVLKEQCPFU-UHFFFAOYSA-N
XLogP5.63
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-(4-methylphenyl)-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline-8-carboxylate?
The IUPAC name of ethyl 3-(4-methylphenyl)-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline-8-carboxylate (CID 46251423) is ethyl 3-(4-methylphenyl)-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline-8-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline-8-carboxylate?
The canonical SMILES for ethyl 3-(4-methylphenyl)-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline-8-carboxylate is CCOC(=O)c1ccc2ncc3c(-c4ccc(C)cc4)nn(-c4cccc([N+](=O)[O-])c4)c3c2c1.
What is the InChIKey of ethyl 3-(4-methylphenyl)-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline-8-carboxylate?
The InChIKey is RXXXRVLKEQCPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4/c1-3-34-26(31)18-11-12-23-21(13-18)25-22(15-27-23)24(17-9-7-16(2)8-10-17)28-29(25)19-5-4-6-20(14-19)30(32)33/h4-15H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-methylphenyl)-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline-8-carboxylate?
ethyl 3-(4-methylphenyl)-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline-8-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline-8-carboxylate is sourced from PubChem (CID 46251423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).