4-[[4-(3-bromoanilino)phthalazin-1-yl]methyl]pyridine-2-carboxylic acid

C21H15BrN4O2 — CID 22397284

IUPAC4-[[4-(3-bromoanilino)phthalazin-1-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(Cc2nnc(Nc3cccc(Br)c3)c3ccccc23)ccn1
InChIInChI=1S/C21H15BrN4O2/c22-14-4-3-5-15(12-14)24-20-17-7-2-1-6-16(17)18(25-26-20)10-13-8-9-23-19(11-13)21(27)28/h1-9,11-12H,10H2,(H,24,26)(H,27,28)
InChIKeyAMDYWURHSAWOHM-UHFFFAOYSA-N
MW435.28 g/mol
LogP4.82
Rot. Bonds5

About 4-[[4-(3-bromoanilino)phthalazin-1-yl]methyl]pyridine-2-carboxylic acid

4-[[4-(3-bromoanilino)phthalazin-1-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 22397284) has the molecular formula C21H15BrN4O2 and a molecular weight of 435.28 g/mol. Its IUPAC name is 4-[[4-(3-bromoanilino)phthalazin-1-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(3-bromoanilino)phthalazin-1-yl]methyl]pyridine-2-carboxylic acid
PubChem CID22397284
Molecular FormulaC21H15BrN4O2
Molecular Weight435.28 g/mol
Exact Mass434.04
IUPAC Name4-[[4-(3-bromoanilino)phthalazin-1-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(Cc2nnc(Nc3cccc(Br)c3)c3ccccc23)ccn1
InChIInChI=1S/C21H15BrN4O2/c22-14-4-3-5-15(12-14)24-20-17-7-2-1-6-16(17)18(25-26-20)10-13-8-9-23-19(11-13)21(27)28/h1-9,11-12H,10H2,(H,24,26)(H,27,28)
InChIKeyAMDYWURHSAWOHM-UHFFFAOYSA-N
XLogP4.82
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromophenyl)-4-chlorophthalazin-1-amine
CID 63549234
N-[4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenyl]acetamide
CID 22741957
N-benzyl-2-(3-bromoanilino)pyridine-3-carboxamide
CID 23632442
N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-phenylethane-1,2-diamine
CID 135268106
3-(3-bromoanilino)pyrazine-2-carboxamide
CID 122372728
2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-bromophenyl)acetamide
CID 46854081
[2-(3-bromoanilino)-3-pyridinyl]methanol
CID 82093811
azanium;N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;pentanedioic acid
CID 15604672
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methane
CID 159919598
1-(4-benzylphthalazin-1-yl)-2-phenylhydrazine
CID 6412969
4-(3-bromoanilino)quinoline-3-carboxylic acid
CID 22466647
N-[6-[2-[(4-benzylphthalazin-1-yl)amino]ethylamino]-3-pyridinyl]acetamide
CID 135268489

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-bromoanilino)phthalazin-1-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[4-(3-bromoanilino)phthalazin-1-yl]methyl]pyridine-2-carboxylic acid (CID 22397284) is 4-[[4-(3-bromoanilino)phthalazin-1-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[4-(3-bromoanilino)phthalazin-1-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[4-(3-bromoanilino)phthalazin-1-yl]methyl]pyridine-2-carboxylic acid is O=C(O)c1cc(Cc2nnc(Nc3cccc(Br)c3)c3ccccc23)ccn1.
What is the InChIKey of 4-[[4-(3-bromoanilino)phthalazin-1-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is AMDYWURHSAWOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN4O2/c22-14-4-3-5-15(12-14)24-20-17-7-2-1-6-16(17)18(25-26-20)10-13-8-9-23-19(11-13)21(27)28/h1-9,11-12H,10H2,(H,24,26)(H,27,28).
What are the key properties of 4-[[4-(3-bromoanilino)phthalazin-1-yl]methyl]pyridine-2-carboxylic acid?
4-[[4-(3-bromoanilino)phthalazin-1-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 435.28 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-bromoanilino)phthalazin-1-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 22397284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).