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

C26H34N6O4S — CID 118172341

IUPAC2-N-[1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCCCCS(=O)(=O)N1CCC(Cn2nc(C)c(NC(=O)c3cc(C(N)=O)c4ccccc4n3)c2C)CC1
InChIInChI=1S/C26H34N6O4S/c1-4-5-14-37(35,36)31-12-10-19(11-13-31)16-32-18(3)24(17(2)30-32)29-26(34)23-15-21(25(27)33)20-8-6-7-9-22(20)28-23/h6-9,15,19H,4-5,10-14,16H2,1-3H3,(H2,27,33)(H,29,34)
InChIKeyZIOWTHVIEQFQGP-UHFFFAOYSA-N
MW526.66 g/mol
LogP3.24
Rot. Bonds9

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

2-N-[1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 118172341) has the molecular formula C26H34N6O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is 2-N-[1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N-[1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID118172341
Molecular FormulaC26H34N6O4S
Molecular Weight526.66 g/mol
Exact Mass526.24
IUPAC Name2-N-[1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCCCCS(=O)(=O)N1CCC(Cn2nc(C)c(NC(=O)c3cc(C(N)=O)c4ccccc4n3)c2C)CC1
InChIInChI=1S/C26H34N6O4S/c1-4-5-14-37(35,36)31-12-10-19(11-13-31)16-32-18(3)24(17(2)30-32)29-26(34)23-15-21(25(27)33)20-8-6-7-9-22(20)28-23/h6-9,15,19H,4-5,10-14,16H2,1-3H3,(H2,27,33)(H,29,34)
InChIKeyZIOWTHVIEQFQGP-UHFFFAOYSA-N
XLogP3.24
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-[1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide with MolForge

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Related Compounds

4-N-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 123968266
2-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171690
2-N-[3,5-dimethyl-1-[(3-methylsulfonylphenyl)methyl]pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172240
2-N-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172437
2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171849
4-N-[1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 144865427
2-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172475
4-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191373
4-N-[1-[(4-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 140770531
2-N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171674
4-N-[1-[3-(4-methoxyphenyl)propyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191382
2-N-[(1-butylsulfonylpyrrolidin-3-yl)methyl]quinazoline-2,4-diamine
CID 126798090

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 2-N-[1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 118172341) is 2-N-[1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 2-N-[1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 2-N-[1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide is CCCCS(=O)(=O)N1CCC(Cn2nc(C)c(NC(=O)c3cc(C(N)=O)c4ccccc4n3)c2C)CC1.
What is the InChIKey of 2-N-[1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is ZIOWTHVIEQFQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4S/c1-4-5-14-37(35,36)31-12-10-19(11-13-31)16-32-18(3)24(17(2)30-32)29-26(34)23-15-21(25(27)33)20-8-6-7-9-22(20)28-23/h6-9,15,19H,4-5,10-14,16H2,1-3H3,(H2,27,33)(H,29,34).
What are the key properties of 2-N-[1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
2-N-[1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 526.66 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 118172341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).