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

C27H23FN4O4 — CID 53132424

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2ccc3ncc4c(=O)n(-c5ccc(F)cc5)[nH]c4c3c2)cc1OC
InChIInChI=1S/C27H23FN4O4/c1-15(16-5-11-23(35-2)24(13-16)36-3)30-26(33)17-4-10-22-20(12-17)25-21(14-29-22)27(34)32(31-25)19-8-6-18(28)7-9-19/h4-15,31H,1-3H3,(H,30,33)
InChIKeyNHEWKSFQUCUYSZ-UHFFFAOYSA-N
MW486.50 g/mol
LogP4.51
Rot. Bonds6

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

N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide (PubChem CID 53132424) has the molecular formula C27H23FN4O4 and a molecular weight of 486.50 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
PubChem CID53132424
Molecular FormulaC27H23FN4O4
Molecular Weight486.50 g/mol
Exact Mass486.17
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2ccc3ncc4c(=O)n(-c5ccc(F)cc5)[nH]c4c3c2)cc1OC
InChIInChI=1S/C27H23FN4O4/c1-15(16-5-11-23(35-2)24(13-16)36-3)30-26(33)17-4-10-22-20(12-17)25-21(14-29-22)27(34)32(31-25)19-8-6-18(28)7-9-19/h4-15,31H,1-3H3,(H,30,33)
InChIKeyNHEWKSFQUCUYSZ-UHFFFAOYSA-N
XLogP4.51
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.51
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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Related Compounds

N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
CID 98246276
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
CID 53132509
4-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carbonyl]amino]benzenesulfonic acid
CID 53132376
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide
CID 71830080
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-methylbenzamide
CID 43874097
3,4-dimethoxy-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 17328593
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-ylbenzamide
CID 17329415
2-(4-chlorophenyl)-3-oxo-N-propyl-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
CID 53132534
3,4-dimethoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 831207
4-tert-butyl-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 1344308
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide
CID 39968315
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide
CID 78852706

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide (CID 53132424) is N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide is COc1ccc(C(C)NC(=O)c2ccc3ncc4c(=O)n(-c5ccc(F)cc5)[nH]c4c3c2)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide?
The InChIKey is NHEWKSFQUCUYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O4/c1-15(16-5-11-23(35-2)24(13-16)36-3)30-26(33)17-4-10-22-20(12-17)25-21(14-29-22)27(34)32(31-25)19-8-6-18(28)7-9-19/h4-15,31H,1-3H3,(H,30,33).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide?
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide has a molecular weight of 486.50 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide is sourced from PubChem (CID 53132424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).