N'-[1-(4-bromophenyl)pyrazole-4-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide

C19H13BrN6O3 — CID 55786640

IUPACN'-[1-(4-bromophenyl)pyrazole-4-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESO=C(NNC(=O)c1n[nH]c(=O)c2ccccc12)c1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C19H13BrN6O3/c20-12-5-7-13(8-6-12)26-10-11(9-21-26)17(27)23-25-19(29)16-14-3-1-2-4-15(14)18(28)24-22-16/h1-10H,(H,23,27)(H,24,28)(H,25,29)
InChIKeyCRMJLWYFZRMSAA-UHFFFAOYSA-N
MW453.26 g/mol
LogP1.95
Rot. Bonds3

About N'-[1-(4-bromophenyl)pyrazole-4-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide

N'-[1-(4-bromophenyl)pyrazole-4-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide (PubChem CID 55786640) has the molecular formula C19H13BrN6O3 and a molecular weight of 453.26 g/mol. Its IUPAC name is N'-[1-(4-bromophenyl)pyrazole-4-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[1-(4-bromophenyl)pyrazole-4-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide
PubChem CID55786640
Molecular FormulaC19H13BrN6O3
Molecular Weight453.26 g/mol
Exact Mass452.02
IUPAC NameN'-[1-(4-bromophenyl)pyrazole-4-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESO=C(NNC(=O)c1n[nH]c(=O)c2ccccc12)c1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C19H13BrN6O3/c20-12-5-7-13(8-6-12)26-10-11(9-21-26)17(27)23-25-19(29)16-14-3-1-2-4-15(14)18(28)24-22-16/h1-10H,(H,23,27)(H,24,28)(H,25,29)
InChIKeyCRMJLWYFZRMSAA-UHFFFAOYSA-N
XLogP1.95
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.26
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(5-bromo-2-hydroxybenzoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 27163402
N'-(4-methoxy-1-phenylpyrazole-3-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 24514493
N'-(4-bromobenzoyl)-1-(4-nitrophenyl)pyrazole-4-carbohydrazide
CID 78883917
1-(4-bromophenyl)-N-pyrrolidin-3-ylpyrazole-4-carboxamide
CID 119453521
1-(4-bromophenyl)-N-cyclopropylpyrazole-4-carboxamide
CID 47242136
N'-(1-methylpyrrole-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 78780136
1-(4-bromophenyl)-N-[(3-bromophenyl)methyl]pyrazole-4-carboxamide
CID 50772799
N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176921
N'-[1-(4-nitrophenyl)pyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 55786736
N-(1-methylpyrazol-4-yl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43429946
N'-(7-bromo-1-benzofuran-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 39704610
N'-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 55635204

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-bromophenyl)pyrazole-4-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The IUPAC name of N'-[1-(4-bromophenyl)pyrazole-4-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide (CID 55786640) is N'-[1-(4-bromophenyl)pyrazole-4-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[1-(4-bromophenyl)pyrazole-4-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The canonical SMILES for N'-[1-(4-bromophenyl)pyrazole-4-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide is O=C(NNC(=O)c1n[nH]c(=O)c2ccccc12)c1cnn(-c2ccc(Br)cc2)c1.
What is the InChIKey of N'-[1-(4-bromophenyl)pyrazole-4-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The InChIKey is CRMJLWYFZRMSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN6O3/c20-12-5-7-13(8-6-12)26-10-11(9-21-26)17(27)23-25-19(29)16-14-3-1-2-4-15(14)18(28)24-22-16/h1-10H,(H,23,27)(H,24,28)(H,25,29).
What are the key properties of N'-[1-(4-bromophenyl)pyrazole-4-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
N'-[1-(4-bromophenyl)pyrazole-4-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide has a molecular weight of 453.26 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-bromophenyl)pyrazole-4-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide is sourced from PubChem (CID 55786640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).