benzyl 2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetate

C21H17FN4O3 — CID 16846465

IUPACbenzyl 2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetate
SMILESCc1nn(CC(=O)OCc2ccccc2)c(=O)c2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C21H17FN4O3/c1-14-18-11-23-26(17-9-7-16(22)8-10-17)20(18)21(28)25(24-14)12-19(27)29-13-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3
InChIKeyCEVRVOQBXGWUAR-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.77
Rot. Bonds5

About benzyl 2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetate

benzyl 2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetate (PubChem CID 16846465) has the molecular formula C21H17FN4O3 and a molecular weight of 392.39 g/mol. Its IUPAC name is benzyl 2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetate
PubChem CID16846465
Molecular FormulaC21H17FN4O3
Molecular Weight392.39 g/mol
Exact Mass392.13
IUPAC Namebenzyl 2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetate
SMILESCc1nn(CC(=O)OCc2ccccc2)c(=O)c2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C21H17FN4O3/c1-14-18-11-23-26(17-9-7-16(22)8-10-17)20(18)21(28)25(24-14)12-19(27)29-13-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3
InChIKeyCEVRVOQBXGWUAR-UHFFFAOYSA-N
XLogP2.77
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate
CID 16847348
benzyl 2-(4-cyclopropyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetate
CID 30607424
6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846383
N-(2-fluorophenyl)-2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16846397
1-(4-fluorophenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846469
N-[(2-chlorophenyl)methyl]-2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16846489
6-benzyl-4-methyl-1-phenylpyrazolo[4,5-d]pyridazin-7-one
CID 16846168
6-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846385
1-(4-fluorophenyl)-4-methyl-6-(pyridin-2-ylmethyl)pyrazolo[4,5-d]pyridazin-7-one
CID 16846457
1-(4-fluorophenyl)-4-methyl-6-prop-2-enylpyrazolo[4,5-d]pyridazin-7-one
CID 16846376
benzyl 2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
CID 648375
2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(4-fluorophenyl)acetamide
CID 16846814

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetate?
The IUPAC name of benzyl 2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetate (CID 16846465) is benzyl 2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetate.
What is the SMILES notation for benzyl 2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetate?
The canonical SMILES for benzyl 2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetate is Cc1nn(CC(=O)OCc2ccccc2)c(=O)c2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of benzyl 2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetate?
The InChIKey is CEVRVOQBXGWUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3/c1-14-18-11-23-26(17-9-7-16(22)8-10-17)20(18)21(28)25(24-14)12-19(27)29-13-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3.
What are the key properties of benzyl 2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetate?
benzyl 2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetate has a molecular weight of 392.39 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetate is sourced from PubChem (CID 16846465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).