N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

C21H18BrN5O2 — CID 55776652

IUPACN-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
SMILESCn1nc(CC(=O)Nc2ccnn2Cc2cccc(Br)c2)c2ccccc2c1=O
InChIInChI=1S/C21H18BrN5O2/c1-26-21(29)17-8-3-2-7-16(17)18(25-26)12-20(28)24-19-9-10-23-27(19)13-14-5-4-6-15(22)11-14/h2-11H,12-13H2,1H3,(H,24,28)
InChIKeyQDLGXMJFJOARRJ-UHFFFAOYSA-N
MW452.31 g/mol
LogP3.12
Rot. Bonds5

About N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide (PubChem CID 55776652) has the molecular formula C21H18BrN5O2 and a molecular weight of 452.31 g/mol. Its IUPAC name is N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
PubChem CID55776652
Molecular FormulaC21H18BrN5O2
Molecular Weight452.31 g/mol
Exact Mass451.06
IUPAC NameN-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
SMILESCn1nc(CC(=O)Nc2ccnn2Cc2cccc(Br)c2)c2ccccc2c1=O
InChIInChI=1S/C21H18BrN5O2/c1-26-21(29)17-8-3-2-7-16(17)18(25-26)12-20(28)24-19-9-10-23-27(19)13-14-5-4-6-15(22)11-14/h2-11H,12-13H2,1H3,(H,24,28)
InChIKeyQDLGXMJFJOARRJ-UHFFFAOYSA-N
XLogP3.12
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The IUPAC name of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide (CID 55776652) is N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide.
What is the SMILES notation for N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The canonical SMILES for N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide is Cn1nc(CC(=O)Nc2ccnn2Cc2cccc(Br)c2)c2ccccc2c1=O.
What is the InChIKey of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The InChIKey is QDLGXMJFJOARRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O2/c1-26-21(29)17-8-3-2-7-16(17)18(25-26)12-20(28)24-19-9-10-23-27(19)13-14-5-4-6-15(22)11-14/h2-11H,12-13H2,1H3,(H,24,28).
What are the key properties of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide has a molecular weight of 452.31 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide is sourced from PubChem (CID 55776652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).