N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclopropyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide

C24H21N5O4 — CID 30607406

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclopropyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide
SMILESO=C(Cn1nc(C2CC2)c2cnn(-c3ccccc3)c2c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H21N5O4/c30-21(25-11-15-6-9-19-20(10-15)33-14-32-19)13-28-24(31)23-18(22(27-28)16-7-8-16)12-26-29(23)17-4-2-1-3-5-17/h1-6,9-10,12,16H,7-8,11,13-14H2,(H,25,30)
InChIKeyJFGKSHOJAKQLSU-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.50
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclopropyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclopropyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide (PubChem CID 30607406) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclopropyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclopropyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide
PubChem CID30607406
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclopropyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide
SMILESO=C(Cn1nc(C2CC2)c2cnn(-c3ccccc3)c2c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H21N5O4/c30-21(25-11-15-6-9-19-20(10-15)33-14-32-19)13-28-24(31)23-18(22(27-28)16-7-8-16)12-26-29(23)17-4-2-1-3-5-17/h1-6,9-10,12,16H,7-8,11,13-14H2,(H,25,30)
InChIKeyJFGKSHOJAKQLSU-UHFFFAOYSA-N
XLogP2.50
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-cyclopropyl-6-(2-morpholin-4-yl-2-oxoethyl)-1-phenylpyrazolo[4,5-d]pyridazin-7-one
CID 30607360
N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 7111154
benzyl 2-(4-cyclopropyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetate
CID 30607424
2-[1-(3-chlorophenyl)-4-cyclopropyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-methylacetamide
CID 30607501
2-[4-cyclopropyl-1-(3,4-dimethylphenyl)-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)acetamide
CID 30607742
N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20914926
2-[1-(3-chlorophenyl)-4-cyclopropyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-cyclohexylacetamide
CID 30607470
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 7284123
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16798538
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 29416489
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)acetamide
CID 16956872
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-cyclopropylbenzimidazol-1-yl)acetamide
CID 71899076

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclopropyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclopropyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide (CID 30607406) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclopropyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclopropyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclopropyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide is O=C(Cn1nc(C2CC2)c2cnn(-c3ccccc3)c2c1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclopropyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide?
The InChIKey is JFGKSHOJAKQLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4/c30-21(25-11-15-6-9-19-20(10-15)33-14-32-19)13-28-24(31)23-18(22(27-28)16-7-8-16)12-26-29(23)17-4-2-1-3-5-17/h1-6,9-10,12,16H,7-8,11,13-14H2,(H,25,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclopropyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclopropyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide has a molecular weight of 443.46 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclopropyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide is sourced from PubChem (CID 30607406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).