N-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide

C25H19FN4O4 — CID 53011974

IUPACN-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3ncc4c(=O)n(-c5ccc(F)cc5)[nH]c4c3c2)cc1OC
InChIInChI=1S/C25H19FN4O4/c1-33-21-10-6-16(12-22(21)34-2)28-24(31)14-3-9-20-18(11-14)23-19(13-27-20)25(32)30(29-23)17-7-4-15(26)5-8-17/h3-13,29H,1-2H3,(H,28,31)
InChIKeyXBVSOLKWCDFSRG-UHFFFAOYSA-N
MW458.45 g/mol
LogP4.28
Rot. Bonds5

About N-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide

N-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide (PubChem CID 53011974) has the molecular formula C25H19FN4O4 and a molecular weight of 458.45 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
PubChem CID53011974
Molecular FormulaC25H19FN4O4
Molecular Weight458.45 g/mol
Exact Mass458.14
IUPAC NameN-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3ncc4c(=O)n(-c5ccc(F)cc5)[nH]c4c3c2)cc1OC
InChIInChI=1S/C25H19FN4O4/c1-33-21-10-6-16(12-22(21)34-2)28-24(31)14-3-9-20-18(11-14)23-19(13-27-20)25(32)30(29-23)17-7-4-15(26)5-8-17/h3-13,29H,1-2H3,(H,28,31)
InChIKeyXBVSOLKWCDFSRG-UHFFFAOYSA-N
XLogP4.28
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide (CID 53011974) is N-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide is COc1ccc(NC(=O)c2ccc3ncc4c(=O)n(-c5ccc(F)cc5)[nH]c4c3c2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide?
The InChIKey is XBVSOLKWCDFSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O4/c1-33-21-10-6-16(12-22(21)34-2)28-24(31)14-3-9-20-18(11-14)23-19(13-27-20)25(32)30(29-23)17-7-4-15(26)5-8-17/h3-13,29H,1-2H3,(H,28,31).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide?
N-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide has a molecular weight of 458.45 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide is sourced from PubChem (CID 53011974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).