N-(1,3-benzodioxol-5-ylmethyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide

C21H19N3O4 — CID 5156989

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
SMILESO=C(CCn1nc(-c2ccccc2)ccc1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O4/c25-20(22-13-15-6-8-18-19(12-15)28-14-27-18)10-11-24-21(26)9-7-17(23-24)16-4-2-1-3-5-16/h1-9,12H,10-11,13-14H2,(H,22,25)
InChIKeyBHOZQZHTZKRRLK-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.35
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide (PubChem CID 5156989) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
PubChem CID5156989
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
SMILESO=C(CCn1nc(-c2ccccc2)ccc1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O4/c25-20(22-13-15-6-8-18-19(12-15)28-14-27-18)10-11-24-21(26)9-7-17(23-24)16-4-2-1-3-5-16/h1-9,12H,10-11,13-14H2,(H,22,25)
InChIKeyBHOZQZHTZKRRLK-UHFFFAOYSA-N
XLogP2.35
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(6-oxo-3-phenylpyridazin-1-yl)-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 51366020
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 645271
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)acetamide
CID 16956872
3-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 51366122
N-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanamide
CID 3238528
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 9036242
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide
CID 22581685
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
CID 35322727
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-benzyl-2,3-dioxopiperazin-1-yl)propanamide
CID 46344339
N-(1,3-benzodioxol-5-ylmethyl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40982055
N-[2-(4-chlorophenyl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 5156985
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 3541728

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide (CID 5156989) is N-(1,3-benzodioxol-5-ylmethyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide is O=C(CCn1nc(-c2ccccc2)ccc1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide?
The InChIKey is BHOZQZHTZKRRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c25-20(22-13-15-6-8-18-19(12-15)28-14-27-18)10-11-24-21(26)9-7-17(23-24)16-4-2-1-3-5-16/h1-9,12H,10-11,13-14H2,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide has a molecular weight of 377.40 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide is sourced from PubChem (CID 5156989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).