acetyl chloride;2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;1-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]propan-2-one

C43H38Cl3N9O2 — CID 159154916

IUPACacetyl chloride;2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;1-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]propan-2-one
SMILESCC(=O)Cc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1.CC(=O)Cl.Nc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1
InChIInChI=1S/C22H19ClN4O.C19H16ClN5.C2H3ClO/c1-15(28)9-17-10-18(14-24-12-17)20-11-21(22-19(23)7-8-27(22)26-20)25-13-16-5-3-2-4-6-16;20-16-6-7-25-19(16)18(23-10-13-4-2-1-3-5-13)9-17(24-25)14-8-15(21)12-22-11-14;1-2(3)4/h2-8,10-12,14,25H,9,13H2,1H3;1-9,11-12,23H,10,21H2;1H3
InChIKeyKJTNZGMDGHHINA-UHFFFAOYSA-N
MW819.20 g/mol
LogP9.81
Rot. Bonds10

About acetyl chloride;2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;1-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]propan-2-one

acetyl chloride;2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;1-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]propan-2-one (PubChem CID 159154916) has the molecular formula C43H38Cl3N9O2 and a molecular weight of 819.20 g/mol. Its IUPAC name is acetyl chloride;2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;1-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]propan-2-one.

Molecular Properties

Compound Nameacetyl chloride;2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;1-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]propan-2-one
PubChem CID159154916
Molecular FormulaC43H38Cl3N9O2
Molecular Weight819.20 g/mol
Exact Mass817.22
IUPAC Nameacetyl chloride;2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;1-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]propan-2-one
SMILESCC(=O)Cc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1.CC(=O)Cl.Nc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1
InChIInChI=1S/C22H19ClN4O.C19H16ClN5.C2H3ClO/c1-15(28)9-17-10-18(14-24-12-17)20-11-21(22-19(23)7-8-27(22)26-20)25-13-16-5-3-2-4-6-16;20-16-6-7-25-19(16)18(23-10-13-4-2-1-3-5-13)9-17(24-25)14-8-15(21)12-22-11-14;1-2(3)4/h2-8,10-12,14,25H,9,13H2,1H3;1-9,11-12,23H,10,21H2;1H3
InChIKeyKJTNZGMDGHHINA-UHFFFAOYSA-N
XLogP9.81
TPSA144.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.20
LogP ≤ 59.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze acetyl chloride;2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;1-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]propan-2-one with MolForge

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Related Compounds

1-[7-[[2-(5-Chloro-2-fluorophenyl)-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]-2-methylpropan-2-ol
CID 67469609
1'-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]spiro[1H-pyrrolo[3,2-b]pyridine-3,4'-piperidine]-2-one
CID 118408139
5-chloro-6-[1-[5-[4-[4-[3-chloro-5-(propan-2-ylamino)-2-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-2-propyl-4-pyridinyl]pyrazol-4-yl]-N-cyclopentylpyridin-3-amine
CID 138627187
1-[1-[(2-Chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one
CID 149447516
N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;phenylmethanamine;2,4,5-trichloropyrrolo[1,2-b]pyridazine
CID 157054560
2-(3-chloro-4-fluorophenyl)-1-[3-(2-chloro-5-fluoro-4-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;2-(3-chloro-4-fluorophenyl)-1-[3-(4-chloro-5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 157461556
1-[5-[4-(Benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]propan-2-one;1-[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]propan-2-one;phenylboronic acid
CID 157815090
1-[7-[[2-(5-Chloro-2-fluorophenyl)-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]-2-methylpropan-2-ol;1-[7-[[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]-2-methylpropan-2-ol
CID 159027562
1-[4-[[4-(6-Chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]ethanone;2-chloro-7-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1,5-naphthyridine
CID 159096637
N-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-1-(3-methoxypropyl)pyrazolo[4,3-b]pyridin-7-amine;N-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-2-(3-methoxypropyl)pyrazolo[4,3-b]pyridin-7-amine
CID 159269357
4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide
CID 159727918
2-[7-[[2-(5-Chloro-2-fluorophenyl)-6-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]acetamide;2-[7-[[2-(5-chloro-2-fluorophenyl)-6-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]acetamide
CID 159752210

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;1-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]propan-2-one?
The IUPAC name of acetyl chloride;2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;1-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]propan-2-one (CID 159154916) is acetyl chloride;2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;1-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]propan-2-one.
What is the SMILES notation for acetyl chloride;2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;1-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]propan-2-one?
The canonical SMILES for acetyl chloride;2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;1-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]propan-2-one is CC(=O)Cc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1.CC(=O)Cl.Nc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1.
What is the InChIKey of acetyl chloride;2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;1-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]propan-2-one?
The InChIKey is KJTNZGMDGHHINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O.C19H16ClN5.C2H3ClO/c1-15(28)9-17-10-18(14-24-12-17)20-11-21(22-19(23)7-8-27(22)26-20)25-13-16-5-3-2-4-6-16;20-16-6-7-25-19(16)18(23-10-13-4-2-1-3-5-13)9-17(24-25)14-8-15(21)12-22-11-14;1-2(3)4/h2-8,10-12,14,25H,9,13H2,1H3;1-9,11-12,23H,10,21H2;1H3.
What are the key properties of acetyl chloride;2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;1-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]propan-2-one?
acetyl chloride;2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;1-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]propan-2-one has a molecular weight of 819.20 g/mol, XLogP of 9.81, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;1-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]propan-2-one is sourced from PubChem (CID 159154916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).