2-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide

C25H23N5O4 — CID 118171690

IUPAC2-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1nn(CC2COc3ccccc3O2)c(C)c1NC(=O)c1cc(C(N)=O)c2ccccc2n1
InChIInChI=1S/C25H23N5O4/c1-14-23(15(2)30(29-14)12-16-13-33-21-9-5-6-10-22(21)34-16)28-25(32)20-11-18(24(26)31)17-7-3-4-8-19(17)27-20/h3-11,16H,12-13H2,1-2H3,(H2,26,31)(H,28,32)
InChIKeyRJNYLTSEMRVJOY-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.24
Rot. Bonds5

About 2-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide

2-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 118171690) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID118171690
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name2-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1nn(CC2COc3ccccc3O2)c(C)c1NC(=O)c1cc(C(N)=O)c2ccccc2n1
InChIInChI=1S/C25H23N5O4/c1-14-23(15(2)30(29-14)12-16-13-33-21-9-5-6-10-22(21)34-16)28-25(32)20-11-18(24(26)31)17-7-3-4-8-19(17)27-20/h3-11,16H,12-13H2,1-2H3,(H2,26,31)(H,28,32)
InChIKeyRJNYLTSEMRVJOY-UHFFFAOYSA-N
XLogP3.24
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171849
2-N-[1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172341
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-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 123968266
2-N-[3,5-dimethyl-1-[(3-methylsulfonylphenyl)methyl]pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172240
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
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 29417051
2-N-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
CID 118172328
4-N-[1-[3-(4-methoxyphenyl)propyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191382

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 2-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 118171690) is 2-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 2-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 2-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide is Cc1nn(CC2COc3ccccc3O2)c(C)c1NC(=O)c1cc(C(N)=O)c2ccccc2n1.
What is the InChIKey of 2-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is RJNYLTSEMRVJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-14-23(15(2)30(29-14)12-16-13-33-21-9-5-6-10-22(21)34-16)28-25(32)20-11-18(24(26)31)17-7-3-4-8-19(17)27-20/h3-11,16H,12-13H2,1-2H3,(H2,26,31)(H,28,32).
What are the key properties of 2-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide?
2-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 457.49 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 118171690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).