5-amino-4-bromo-2-phenylpyridazin-3-one;5-amino-4-chloro-2-cyclohexylpyridazin-3-one;5-amino-4-chloro-2-phenylpyridazin-3-one

C30H30BrCl2N9O3 — CID 160830345

IUPAC5-amino-4-bromo-2-phenylpyridazin-3-one;5-amino-4-chloro-2-cyclohexylpyridazin-3-one;5-amino-4-chloro-2-phenylpyridazin-3-one
SMILESNc1cnn(-c2ccccc2)c(=O)c1Br.Nc1cnn(-c2ccccc2)c(=O)c1Cl.Nc1cnn(C2CCCCC2)c(=O)c1Cl
InChIInChI=1S/C10H8BrN3O.C10H14ClN3O.C10H8ClN3O/c3*11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2;6-7H,1-5,12H2;1-6H,12H2
InChIKeySGSJRAHHWWSTBK-UHFFFAOYSA-N
MW715.44 g/mol
LogP5.03
Rot. Bonds3

About 5-amino-4-bromo-2-phenylpyridazin-3-one;5-amino-4-chloro-2-cyclohexylpyridazin-3-one;5-amino-4-chloro-2-phenylpyridazin-3-one

5-amino-4-bromo-2-phenylpyridazin-3-one;5-amino-4-chloro-2-cyclohexylpyridazin-3-one;5-amino-4-chloro-2-phenylpyridazin-3-one (PubChem CID 160830345) has the molecular formula C30H30BrCl2N9O3 and a molecular weight of 715.44 g/mol. Its IUPAC name is 5-amino-4-bromo-2-phenylpyridazin-3-one;5-amino-4-chloro-2-cyclohexylpyridazin-3-one;5-amino-4-chloro-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-amino-4-bromo-2-phenylpyridazin-3-one;5-amino-4-chloro-2-cyclohexylpyridazin-3-one;5-amino-4-chloro-2-phenylpyridazin-3-one
PubChem CID160830345
Molecular FormulaC30H30BrCl2N9O3
Molecular Weight715.44 g/mol
Exact Mass713.10
IUPAC Name5-amino-4-bromo-2-phenylpyridazin-3-one;5-amino-4-chloro-2-cyclohexylpyridazin-3-one;5-amino-4-chloro-2-phenylpyridazin-3-one
SMILESNc1cnn(-c2ccccc2)c(=O)c1Br.Nc1cnn(-c2ccccc2)c(=O)c1Cl.Nc1cnn(C2CCCCC2)c(=O)c1Cl
InChIInChI=1S/C10H8BrN3O.C10H14ClN3O.C10H8ClN3O/c3*11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2;6-7H,1-5,12H2;1-6H,12H2
InChIKeySGSJRAHHWWSTBK-UHFFFAOYSA-N
XLogP5.03
TPSA182.73 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.44
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 5-amino-4-bromo-2-phenylpyridazin-3-one;5-amino-4-chloro-2-cyclohexylpyridazin-3-one;5-amino-4-chloro-2-phenylpyridazin-3-one with MolForge

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Related Compounds

5-amino-4-chloro-2-phenylpyridazin-3-one;3,5-dibromo-4-hydroxybenzonitrile
CID 174814217
4,5-dichloro-2-cyclooctylpyridazin-3-one;methane
CID 173110964
5-amino-4-chloro-2-phenylpyridazin-3-one;6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CID 20533646
5-amino-4-chloro-2-[1-(N-methylanilino)sulfanylpiperidin-4-yl]pyridazin-3-one
CID 168963468
4-chloro-2-cyclohexyl-5-sulfanylpyridazin-3-one
CID 22358118
4-chloro-5-(2-methylhydrazinyl)-2-phenylpyridazin-3-one
CID 24998005
5-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-chloro-2-phenylpyridazin-3-one
CID 9206668
4-bromo-5-[(3S)-3-methylpiperidin-1-yl]-2-phenylpyridazin-3-one
CID 35140111
4-bromo-2-cyclohexyl-5-methoxypyridazin-3-one
CID 102534188
5-amino-4-chloro-2-phenylpyridazin-3-one;7-chloro-3-methylquinoline-8-carboxylic acid
CID 56841702
2-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]acetamide
CID 8567196
4-chloro-5-[[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]amino]-2-phenylpyridazin-3-one
CID 133354000

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-phenylpyridazin-3-one;5-amino-4-chloro-2-cyclohexylpyridazin-3-one;5-amino-4-chloro-2-phenylpyridazin-3-one?
The IUPAC name of 5-amino-4-bromo-2-phenylpyridazin-3-one;5-amino-4-chloro-2-cyclohexylpyridazin-3-one;5-amino-4-chloro-2-phenylpyridazin-3-one (CID 160830345) is 5-amino-4-bromo-2-phenylpyridazin-3-one;5-amino-4-chloro-2-cyclohexylpyridazin-3-one;5-amino-4-chloro-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-amino-4-bromo-2-phenylpyridazin-3-one;5-amino-4-chloro-2-cyclohexylpyridazin-3-one;5-amino-4-chloro-2-phenylpyridazin-3-one?
The canonical SMILES for 5-amino-4-bromo-2-phenylpyridazin-3-one;5-amino-4-chloro-2-cyclohexylpyridazin-3-one;5-amino-4-chloro-2-phenylpyridazin-3-one is Nc1cnn(-c2ccccc2)c(=O)c1Br.Nc1cnn(-c2ccccc2)c(=O)c1Cl.Nc1cnn(C2CCCCC2)c(=O)c1Cl.
What is the InChIKey of 5-amino-4-bromo-2-phenylpyridazin-3-one;5-amino-4-chloro-2-cyclohexylpyridazin-3-one;5-amino-4-chloro-2-phenylpyridazin-3-one?
The InChIKey is SGSJRAHHWWSTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O.C10H14ClN3O.C10H8ClN3O/c3*11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2;6-7H,1-5,12H2;1-6H,12H2.
What are the key properties of 5-amino-4-bromo-2-phenylpyridazin-3-one;5-amino-4-chloro-2-cyclohexylpyridazin-3-one;5-amino-4-chloro-2-phenylpyridazin-3-one?
5-amino-4-bromo-2-phenylpyridazin-3-one;5-amino-4-chloro-2-cyclohexylpyridazin-3-one;5-amino-4-chloro-2-phenylpyridazin-3-one has a molecular weight of 715.44 g/mol, XLogP of 5.03, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-2-phenylpyridazin-3-one;5-amino-4-chloro-2-cyclohexylpyridazin-3-one;5-amino-4-chloro-2-phenylpyridazin-3-one is sourced from PubChem (CID 160830345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).