4-bromo-N'-[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-1H-pyrrole-2-carbohydrazide

C15H12BrN5O4 — CID 9256039

IUPAC4-bromo-N'-[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-1H-pyrrole-2-carbohydrazide
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)NNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C15H12BrN5O4/c16-8-5-11(17-6-8)14(24)19-18-12(22)7-21-15(25)10-4-2-1-3-9(10)13(23)20-21/h1-6,17H,7H2,(H,18,22)(H,19,24)(H,20,23)
InChIKeyKCTQKJXNTLWHFP-UHFFFAOYSA-N
MW406.20 g/mol
LogP0.24
Rot. Bonds3

About 4-bromo-N'-[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-1H-pyrrole-2-carbohydrazide

4-bromo-N'-[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-1H-pyrrole-2-carbohydrazide (PubChem CID 9256039) has the molecular formula C15H12BrN5O4 and a molecular weight of 406.20 g/mol. Its IUPAC name is 4-bromo-N'-[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-1H-pyrrole-2-carbohydrazide
PubChem CID9256039
Molecular FormulaC15H12BrN5O4
Molecular Weight406.20 g/mol
Exact Mass405.01
IUPAC Name4-bromo-N'-[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-1H-pyrrole-2-carbohydrazide
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)NNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C15H12BrN5O4/c16-8-5-11(17-6-8)14(24)19-18-12(22)7-21-15(25)10-4-2-1-3-9(10)13(23)20-21/h1-6,17H,7H2,(H,18,22)(H,19,24)(H,20,23)
InChIKeyKCTQKJXNTLWHFP-UHFFFAOYSA-N
XLogP0.24
TPSA128.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.20
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-1-methylindole-3-carbohydrazide
CID 40716285
N-(4-bromo-2-fluorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 4786503
N-(3,5-dimethylphenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 2083338
4-bromo-N'-(2-naphthalen-2-ylacetyl)-1H-pyrrole-2-carbohydrazide
CID 9256579
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 41312473
2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]acetohydrazide
CID 30475095
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 55973948
(4-bromophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619253
4-bromo-N'-[2-(2-chlorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
CID 31421529
N-[3-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-3-oxopropyl]-2-phenylacetamide
CID 33472385
4-bromo-N'-[3-(4-fluorophenyl)propanoyl]-1H-pyrrole-2-carbohydrazide
CID 9256765
N-(3-chlorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 9412227

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-1H-pyrrole-2-carbohydrazide (CID 9256039) is 4-bromo-N'-[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-1H-pyrrole-2-carbohydrazide is O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NNC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-N'-[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-1H-pyrrole-2-carbohydrazide?
The InChIKey is KCTQKJXNTLWHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN5O4/c16-8-5-11(17-6-8)14(24)19-18-12(22)7-21-15(25)10-4-2-1-3-9(10)13(23)20-21/h1-6,17H,7H2,(H,18,22)(H,19,24)(H,20,23).
What are the key properties of 4-bromo-N'-[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-1H-pyrrole-2-carbohydrazide?
4-bromo-N'-[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-1H-pyrrole-2-carbohydrazide has a molecular weight of 406.20 g/mol, XLogP of 0.24, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 9256039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).