N-(6-acetyl-1,3-benzodioxol-5-yl)-1-benzyl-6-oxopyridazine-3-carboxamide

C21H17N3O5 — CID 42994663

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-1-benzyl-6-oxopyridazine-3-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1ccc(=O)n(Cc3ccccc3)n1)OCO2
InChIInChI=1S/C21H17N3O5/c1-13(25)15-9-18-19(29-12-28-18)10-17(15)22-21(27)16-7-8-20(26)24(23-16)11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,22,27)
InChIKeyXRDOVVVCABAAKE-UHFFFAOYSA-N
MW391.38 g/mol
LogP2.48
Rot. Bonds5

About N-(6-acetyl-1,3-benzodioxol-5-yl)-1-benzyl-6-oxopyridazine-3-carboxamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-1-benzyl-6-oxopyridazine-3-carboxamide (PubChem CID 42994663) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-1-benzyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-1-benzyl-6-oxopyridazine-3-carboxamide
PubChem CID42994663
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-1-benzyl-6-oxopyridazine-3-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1ccc(=O)n(Cc3ccccc3)n1)OCO2
InChIInChI=1S/C21H17N3O5/c1-13(25)15-9-18-19(29-12-28-18)10-17(15)22-21(27)16-7-8-20(26)24(23-16)11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,22,27)
InChIKeyXRDOVVVCABAAKE-UHFFFAOYSA-N
XLogP2.48
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-N-(2-iodophenyl)-6-oxopyridazine-3-carboxamide
CID 42993626
1-benzyl-N-(2,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 2635662
1-benzyl-N-(2-chloro-4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 26253498
1-benzyl-N-(3-iodophenyl)-6-oxopyridazine-3-carboxamide
CID 26517474
1-benzyl-N-[2-[(3-methylphenyl)carbamoyl]phenyl]-6-oxopyridazine-3-carboxamide
CID 24677650
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide
CID 7784900
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 42972197
1-benzyl-N-[3-(hydroxymethyl)phenyl]-6-oxopyridazine-3-carboxamide
CID 110877102
1-benzyl-N-(1-methylpyrazol-3-yl)-6-oxopyridazine-3-carboxamide
CID 51237900
1-benzyl-N-(2,5-diethoxyphenyl)-6-oxopyridazine-3-carboxamide
CID 31526625
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-benzamidobenzamide
CID 36753669
1-benzyl-N-(2-morpholin-4-ylphenyl)-6-oxopyridazine-3-carboxamide
CID 51157406

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-1-benzyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-1-benzyl-6-oxopyridazine-3-carboxamide (CID 42994663) is N-(6-acetyl-1,3-benzodioxol-5-yl)-1-benzyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-1-benzyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-1-benzyl-6-oxopyridazine-3-carboxamide is CC(=O)c1cc2c(cc1NC(=O)c1ccc(=O)n(Cc3ccccc3)n1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-1-benzyl-6-oxopyridazine-3-carboxamide?
The InChIKey is XRDOVVVCABAAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-13(25)15-9-18-19(29-12-28-18)10-17(15)22-21(27)16-7-8-20(26)24(23-16)11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,22,27).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-1-benzyl-6-oxopyridazine-3-carboxamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-1-benzyl-6-oxopyridazine-3-carboxamide has a molecular weight of 391.38 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-1-benzyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 42994663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).