N-(4-bromophenyl)-2-[5-[(3-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide

C21H19BrFN3O2 — CID 122487958

IUPACN-(4-bromophenyl)-2-[5-[(3-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide
SMILESCc1cc(Cc2cccc(F)c2)c(=O)n(C(C)C(=O)Nc2ccc(Br)cc2)n1
InChIInChI=1S/C21H19BrFN3O2/c1-13-10-16(11-15-4-3-5-18(23)12-15)21(28)26(25-13)14(2)20(27)24-19-8-6-17(22)7-9-19/h3-10,12,14H,11H2,1-2H3,(H,24,27)
InChIKeySDSOBMRLFJVSGJ-UHFFFAOYSA-N
MW444.30 g/mol
LogP4.24
Rot. Bonds5

About N-(4-bromophenyl)-2-[5-[(3-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide

N-(4-bromophenyl)-2-[5-[(3-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide (PubChem CID 122487958) has the molecular formula C21H19BrFN3O2 and a molecular weight of 444.30 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[5-[(3-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[5-[(3-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide
PubChem CID122487958
Molecular FormulaC21H19BrFN3O2
Molecular Weight444.30 g/mol
Exact Mass443.06
IUPAC NameN-(4-bromophenyl)-2-[5-[(3-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide
SMILESCc1cc(Cc2cccc(F)c2)c(=O)n(C(C)C(=O)Nc2ccc(Br)cc2)n1
InChIInChI=1S/C21H19BrFN3O2/c1-13-10-16(11-15-4-3-5-18(23)12-15)21(28)26(25-13)14(2)20(27)24-19-8-6-17(22)7-9-19/h3-10,12,14H,11H2,1-2H3,(H,24,27)
InChIKeySDSOBMRLFJVSGJ-UHFFFAOYSA-N
XLogP4.24
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[5-[(3-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide?
The IUPAC name of N-(4-bromophenyl)-2-[5-[(3-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide (CID 122487958) is N-(4-bromophenyl)-2-[5-[(3-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[5-[(3-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide?
The canonical SMILES for N-(4-bromophenyl)-2-[5-[(3-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide is Cc1cc(Cc2cccc(F)c2)c(=O)n(C(C)C(=O)Nc2ccc(Br)cc2)n1.
What is the InChIKey of N-(4-bromophenyl)-2-[5-[(3-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide?
The InChIKey is SDSOBMRLFJVSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN3O2/c1-13-10-16(11-15-4-3-5-18(23)12-15)21(28)26(25-13)14(2)20(27)24-19-8-6-17(22)7-9-19/h3-10,12,14H,11H2,1-2H3,(H,24,27).
What are the key properties of N-(4-bromophenyl)-2-[5-[(3-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide?
N-(4-bromophenyl)-2-[5-[(3-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide has a molecular weight of 444.30 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[5-[(3-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide is sourced from PubChem (CID 122487958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).