[6-(4-amino-3,5-dibromophenyl)-4,5-dihydro-3H-pyridazin-2-yl]-(3,4-dichlorophenyl)methanone

C17H13Br2Cl2N3O — CID 21479608

IUPAC[6-(4-amino-3,5-dibromophenyl)-4,5-dihydro-3H-pyridazin-2-yl]-(3,4-dichlorophenyl)methanone
SMILESNc1c(Br)cc(C2=NN(C(=O)c3ccc(Cl)c(Cl)c3)CCC2)cc1Br
InChIInChI=1S/C17H13Br2Cl2N3O/c18-11-6-10(7-12(19)16(11)22)15-2-1-5-24(23-15)17(25)9-3-4-13(20)14(21)8-9/h3-4,6-8H,1-2,5,22H2
InChIKeyYHUVMWDNDCNTEW-UHFFFAOYSA-N
MW506.03 g/mol
LogP5.74
Rot. Bonds2

About [6-(4-amino-3,5-dibromophenyl)-4,5-dihydro-3H-pyridazin-2-yl]-(3,4-dichlorophenyl)methanone

[6-(4-amino-3,5-dibromophenyl)-4,5-dihydro-3H-pyridazin-2-yl]-(3,4-dichlorophenyl)methanone (PubChem CID 21479608) has the molecular formula C17H13Br2Cl2N3O and a molecular weight of 506.03 g/mol. Its IUPAC name is [6-(4-amino-3,5-dibromophenyl)-4,5-dihydro-3H-pyridazin-2-yl]-(3,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[6-(4-amino-3,5-dibromophenyl)-4,5-dihydro-3H-pyridazin-2-yl]-(3,4-dichlorophenyl)methanone
PubChem CID21479608
Molecular FormulaC17H13Br2Cl2N3O
Molecular Weight506.03 g/mol
Exact Mass502.88
IUPAC Name[6-(4-amino-3,5-dibromophenyl)-4,5-dihydro-3H-pyridazin-2-yl]-(3,4-dichlorophenyl)methanone
SMILESNc1c(Br)cc(C2=NN(C(=O)c3ccc(Cl)c(Cl)c3)CCC2)cc1Br
InChIInChI=1S/C17H13Br2Cl2N3O/c18-11-6-10(7-12(19)16(11)22)15-2-1-5-24(23-15)17(25)9-3-4-13(20)14(21)8-9/h3-4,6-8H,1-2,5,22H2
InChIKeyYHUVMWDNDCNTEW-UHFFFAOYSA-N
XLogP5.74
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.03
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3,4-difluorophenyl)-(6-phenyl-4,5-dihydro-3H-pyridazin-2-yl)methanone
CID 10780550
(6-bromo-5-chlorocyclohepta-1,4,6-trien-1-yl)-[5-(3,5-dibromo-4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 145487227
(3-aminophenyl)-[6-[3,4-bis(methoxymethyl)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone
CID 58745647
(4-aminophenyl)-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone
CID 18403673
(4-chloro-3-fluorophenyl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 71185011
azocan-1-yl-(3-bromo-4-chlorophenyl)methanone
CID 103841525
azocan-1-yl-(4-bromo-3-chlorophenyl)methanone
CID 80979397
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 78783392
(5-bromo-2,3-dihydroindol-1-yl)-(3,4-dichlorophenyl)methanone
CID 47444577
N-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811531
(4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone
CID 54850336
(3,4-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400113

Frequently Asked Questions

What is the IUPAC name of [6-(4-amino-3,5-dibromophenyl)-4,5-dihydro-3H-pyridazin-2-yl]-(3,4-dichlorophenyl)methanone?
The IUPAC name of [6-(4-amino-3,5-dibromophenyl)-4,5-dihydro-3H-pyridazin-2-yl]-(3,4-dichlorophenyl)methanone (CID 21479608) is [6-(4-amino-3,5-dibromophenyl)-4,5-dihydro-3H-pyridazin-2-yl]-(3,4-dichlorophenyl)methanone.
What is the SMILES notation for [6-(4-amino-3,5-dibromophenyl)-4,5-dihydro-3H-pyridazin-2-yl]-(3,4-dichlorophenyl)methanone?
The canonical SMILES for [6-(4-amino-3,5-dibromophenyl)-4,5-dihydro-3H-pyridazin-2-yl]-(3,4-dichlorophenyl)methanone is Nc1c(Br)cc(C2=NN(C(=O)c3ccc(Cl)c(Cl)c3)CCC2)cc1Br.
What is the InChIKey of [6-(4-amino-3,5-dibromophenyl)-4,5-dihydro-3H-pyridazin-2-yl]-(3,4-dichlorophenyl)methanone?
The InChIKey is YHUVMWDNDCNTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2Cl2N3O/c18-11-6-10(7-12(19)16(11)22)15-2-1-5-24(23-15)17(25)9-3-4-13(20)14(21)8-9/h3-4,6-8H,1-2,5,22H2.
What are the key properties of [6-(4-amino-3,5-dibromophenyl)-4,5-dihydro-3H-pyridazin-2-yl]-(3,4-dichlorophenyl)methanone?
[6-(4-amino-3,5-dibromophenyl)-4,5-dihydro-3H-pyridazin-2-yl]-(3,4-dichlorophenyl)methanone has a molecular weight of 506.03 g/mol, XLogP of 5.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-amino-3,5-dibromophenyl)-4,5-dihydro-3H-pyridazin-2-yl]-(3,4-dichlorophenyl)methanone is sourced from PubChem (CID 21479608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).