4-N-[1-[(4-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide

C25H23N5O3 — CID 140770531

IUPAC4-N-[1-[(4-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCC(=O)c1ccc(Cn2nc(C)c(NC(=O)c3cc(C(N)=O)nc4ccccc34)c2C)cc1
InChIInChI=1S/C25H23N5O3/c1-14-23(15(2)30(29-14)13-17-8-10-18(11-9-17)16(3)31)28-25(33)20-12-22(24(26)32)27-21-7-5-4-6-19(20)21/h4-12H,13H2,1-3H3,(H2,26,32)(H,28,33)
InChIKeyJLGFPROKZCAERA-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.65
Rot. Bonds6

About 4-N-[1-[(4-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide

4-N-[1-[(4-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 140770531) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 4-N-[1-[(4-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[1-[(4-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID140770531
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name4-N-[1-[(4-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCC(=O)c1ccc(Cn2nc(C)c(NC(=O)c3cc(C(N)=O)nc4ccccc34)c2C)cc1
InChIInChI=1S/C25H23N5O3/c1-14-23(15(2)30(29-14)13-17-8-10-18(11-9-17)16(3)31)28-25(33)20-12-22(24(26)32)27-21-7-5-4-6-19(20)21/h4-12H,13H2,1-3H3,(H2,26,32)(H,28,33)
InChIKeyJLGFPROKZCAERA-UHFFFAOYSA-N
XLogP3.65
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191373
4-N-[1-[[3-(1-hydroxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172657
2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171849
4-N-[1-[3-(4-methoxyphenyl)propyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191382
2-N-[3,5-dimethyl-1-[(3-methylsulfonylphenyl)methyl]pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172240
4-N-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 123968266
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylquinoline-4-carboxamide
CID 1236021
2-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
CID 118171425
4-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191390
2-N-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172437
4-N-[1-[4-(4-fluorophenyl)butan-2-yl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171535
4-N-[5-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 140770586

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(4-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 4-N-[1-[(4-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 140770531) is 4-N-[1-[(4-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 4-N-[1-[(4-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 4-N-[1-[(4-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide is CC(=O)c1ccc(Cn2nc(C)c(NC(=O)c3cc(C(N)=O)nc4ccccc34)c2C)cc1.
What is the InChIKey of 4-N-[1-[(4-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is JLGFPROKZCAERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-14-23(15(2)30(29-14)13-17-8-10-18(11-9-17)16(3)31)28-25(33)20-12-22(24(26)32)27-21-7-5-4-6-19(20)21/h4-12H,13H2,1-3H3,(H2,26,32)(H,28,33).
What are the key properties of 4-N-[1-[(4-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
4-N-[1-[(4-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 441.49 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[(4-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 140770531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).