5-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide

C21H22N4O4 — CID 42950316

IUPAC5-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCN(CC1COc2ccccc2O1)C(=O)C1=NN(c2ccccc2)C(C(N)=O)C1
InChIInChI=1S/C21H22N4O4/c1-24(12-15-13-28-18-9-5-6-10-19(18)29-15)21(27)16-11-17(20(22)26)25(23-16)14-7-3-2-4-8-14/h2-10,15,17H,11-13H2,1H3,(H2,22,26)
InChIKeyDHBYXQUZHMVNMF-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.40
Rot. Bonds5

About 5-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide

5-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 42950316) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 5-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID42950316
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name5-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCN(CC1COc2ccccc2O1)C(=O)C1=NN(c2ccccc2)C(C(N)=O)C1
InChIInChI=1S/C21H22N4O4/c1-24(12-15-13-28-18-9-5-6-10-19(18)29-15)21(27)16-11-17(20(22)26)25(23-16)14-7-3-2-4-8-14/h2-10,15,17H,11-13H2,1H3,(H2,22,26)
InChIKeyDHBYXQUZHMVNMF-UHFFFAOYSA-N
XLogP1.40
TPSA97.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpyrazine-2-carboxamide
CID 42942619
5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid
CID 125149975
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide
CID 17450157
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
(3S)-5-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 94562873
methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 95597362
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide
CID 95148453
6-(azepan-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylpyridine-3-carboxamide
CID 39556788
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134437
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide
CID 40800144
4-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenoxy]benzamide
CID 56545178
4-(benzimidazol-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide
CID 40791013

Frequently Asked Questions

What is the IUPAC name of 5-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of 5-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide (CID 42950316) is 5-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for 5-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for 5-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide is CN(CC1COc2ccccc2O1)C(=O)C1=NN(c2ccccc2)C(C(N)=O)C1.
What is the InChIKey of 5-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is DHBYXQUZHMVNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-24(12-15-13-28-18-9-5-6-10-19(18)29-15)21(27)16-11-17(20(22)26)25(23-16)14-7-3-2-4-8-14/h2-10,15,17H,11-13H2,1H3,(H2,22,26).
What are the key properties of 5-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
5-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 394.43 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 42950316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).