4-N-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide

C22H26N6O2 — CID 123968266

IUPAC4-N-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1nn(CC2CCNCC2)c(C)c1NC(=O)c1cc(C(N)=O)nc2ccccc12
InChIInChI=1S/C22H26N6O2/c1-13-20(14(2)28(27-13)12-15-7-9-24-10-8-15)26-22(30)17-11-19(21(23)29)25-18-6-4-3-5-16(17)18/h3-6,11,15,24H,7-10,12H2,1-2H3,(H2,23,29)(H,26,30)
InChIKeyDMQLGKVMHWFKKZ-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.40
Rot. Bonds5

About 4-N-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide

4-N-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 123968266) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-N-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID123968266
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name4-N-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1nn(CC2CCNCC2)c(C)c1NC(=O)c1cc(C(N)=O)nc2ccccc12
InChIInChI=1S/C22H26N6O2/c1-13-20(14(2)28(27-13)12-15-7-9-24-10-8-15)26-22(30)17-11-19(21(23)29)25-18-6-4-3-5-16(17)18/h3-6,11,15,24H,7-10,12H2,1-2H3,(H2,23,29)(H,26,30)
InChIKeyDMQLGKVMHWFKKZ-UHFFFAOYSA-N
XLogP2.40
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.40
H-Bond Donors ≤ 53
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-[(1-ethylsulfinylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 144865427
4-N-[1-[(4-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 140770531
2-N-[1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172341
4-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191390
4-N-[1-[[3-(1-hydroxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172657
4-N-[1-[3-(4-methoxyphenyl)propyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191382
2-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171690
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
2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171849
2-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172475

Frequently Asked Questions

What is the IUPAC name of 4-N-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 4-N-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 123968266) is 4-N-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 4-N-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 4-N-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is Cc1nn(CC2CCNCC2)c(C)c1NC(=O)c1cc(C(N)=O)nc2ccccc12.
What is the InChIKey of 4-N-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is DMQLGKVMHWFKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-13-20(14(2)28(27-13)12-15-7-9-24-10-8-15)26-22(30)17-11-19(21(23)29)25-18-6-4-3-5-16(17)18/h3-6,11,15,24H,7-10,12H2,1-2H3,(H2,23,29)(H,26,30).
What are the key properties of 4-N-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
4-N-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 123968266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).