benzyl 2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate

C23H21FN4O3 — CID 16847118

IUPACbenzyl 2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate
SMILESCC(C)c1nn(CC(=O)OCc2ccccc2)c(=O)c2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C23H21FN4O3/c1-15(2)21-19-12-25-28(18-10-8-17(24)9-11-18)22(19)23(30)27(26-21)13-20(29)31-14-16-6-4-3-5-7-16/h3-12,15H,13-14H2,1-2H3
InChIKeyQNAWLCZMODDTBG-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.59
Rot. Bonds6

About benzyl 2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate

benzyl 2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate (PubChem CID 16847118) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is benzyl 2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate
PubChem CID16847118
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Namebenzyl 2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate
SMILESCC(C)c1nn(CC(=O)OCc2ccccc2)c(=O)c2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C23H21FN4O3/c1-15(2)21-19-12-25-28(18-10-8-17(24)9-11-18)22(19)23(30)27(26-21)13-20(29)31-14-16-6-4-3-5-7-16/h3-12,15H,13-14H2,1-2H3
InChIKeyQNAWLCZMODDTBG-UHFFFAOYSA-N
XLogP3.59
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate?
The IUPAC name of benzyl 2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate (CID 16847118) is benzyl 2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate.
What is the SMILES notation for benzyl 2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate?
The canonical SMILES for benzyl 2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate is CC(C)c1nn(CC(=O)OCc2ccccc2)c(=O)c2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of benzyl 2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate?
The InChIKey is QNAWLCZMODDTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-15(2)21-19-12-25-28(18-10-8-17(24)9-11-18)22(19)23(30)27(26-21)13-20(29)31-14-16-6-4-3-5-7-16/h3-12,15H,13-14H2,1-2H3.
What are the key properties of benzyl 2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate?
benzyl 2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate has a molecular weight of 420.44 g/mol, XLogP of 3.59, 6 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)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate is sourced from PubChem (CID 16847118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).