N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide

C23H21FN4O2 — CID 46975615

IUPACN-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide
SMILESCc1cc(=O)c2cccc(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)c2[nH]1
InChIInChI=1S/C23H21FN4O2/c1-13-11-20(29)18-5-4-6-19(22(18)25-13)23(30)26-21-14(2)27-28(15(21)3)12-16-7-9-17(24)10-8-16/h4-11H,12H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyBWRIFJFNKPFXGA-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.09
Rot. Bonds4

About N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide

N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide (PubChem CID 46975615) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide
PubChem CID46975615
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC NameN-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide
SMILESCc1cc(=O)c2cccc(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)c2[nH]1
InChIInChI=1S/C23H21FN4O2/c1-13-11-20(29)18-5-4-6-19(22(18)25-13)23(30)26-21-14(2)27-28(15(21)3)12-16-7-9-17(24)10-8-16/h4-11H,12H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyBWRIFJFNKPFXGA-UHFFFAOYSA-N
XLogP4.09
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191373
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,8-naphthyridine-4-carboxamide
CID 145209059
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylquinoline-4-carboxamide
CID 1236021
2-cyclopropyl-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-8-(trifluoromethyl)quinoline-4-carboxamide
CID 118171152
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-fluorobenzamide
CID 17088839
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(trifluoromethyl)benzamide
CID 19409804
4-fluoro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19405943
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-dimethoxybenzamide
CID 19409797
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-fluorobenzamide
CID 17088813
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-methoxy-2-methylbenzamide
CID 19405878
6-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
CID 118171051
3-cyano-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylquinoline-4-carboxamide
CID 118172282

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide (CID 46975615) is N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide is Cc1cc(=O)c2cccc(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)c2[nH]1.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide?
The InChIKey is BWRIFJFNKPFXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c1-13-11-20(29)18-5-4-6-19(22(18)25-13)23(30)26-21-14(2)27-28(15(21)3)12-16-7-9-17(24)10-8-16/h4-11H,12H2,1-3H3,(H,25,29)(H,26,30).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide?
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-4-oxo-1H-quinoline-8-carboxamide is sourced from PubChem (CID 46975615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).