[3-(3-chloro-6-methyl-5,7-dihydropyrrolo[2,3-c]pyridazin-6-yl)phenyl]methyl azetidine-1-carboxylate

C18H19ClN4O2 — CID 175463967

IUPAC[3-(3-chloro-6-methyl-5,7-dihydropyrrolo[2,3-c]pyridazin-6-yl)phenyl]methyl azetidine-1-carboxylate
SMILESCC1(c2cccc(COC(=O)N3CCC3)c2)Cc2cc(Cl)nnc2N1
InChIInChI=1S/C18H19ClN4O2/c1-18(10-13-9-15(19)21-22-16(13)20-18)14-5-2-4-12(8-14)11-25-17(24)23-6-3-7-23/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,20,22)
InChIKeyLONPQYFSHWFQIN-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.36
Rot. Bonds3

About [3-(3-chloro-6-methyl-5,7-dihydropyrrolo[2,3-c]pyridazin-6-yl)phenyl]methyl azetidine-1-carboxylate

[3-(3-chloro-6-methyl-5,7-dihydropyrrolo[2,3-c]pyridazin-6-yl)phenyl]methyl azetidine-1-carboxylate (PubChem CID 175463967) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is [3-(3-chloro-6-methyl-5,7-dihydropyrrolo[2,3-c]pyridazin-6-yl)phenyl]methyl azetidine-1-carboxylate.

Molecular Properties

Compound Name[3-(3-chloro-6-methyl-5,7-dihydropyrrolo[2,3-c]pyridazin-6-yl)phenyl]methyl azetidine-1-carboxylate
PubChem CID175463967
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC Name[3-(3-chloro-6-methyl-5,7-dihydropyrrolo[2,3-c]pyridazin-6-yl)phenyl]methyl azetidine-1-carboxylate
SMILESCC1(c2cccc(COC(=O)N3CCC3)c2)Cc2cc(Cl)nnc2N1
InChIInChI=1S/C18H19ClN4O2/c1-18(10-13-9-15(19)21-22-16(13)20-18)14-5-2-4-12(8-14)11-25-17(24)23-6-3-7-23/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,20,22)
InChIKeyLONPQYFSHWFQIN-UHFFFAOYSA-N
XLogP3.36
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(3-chloro-6-methyl-5,7-dihydropyrrolo[2,3-c]pyridazin-6-yl)phenyl]methyl azetidine-1-carboxylate with MolForge

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Related Compounds

benzyl piperidine-1-carboxylate
CID 158057698
(3-methoxyphenyl)methyl piperazine-1-carboxylate
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benzyl 4-hydroxy-4-phenylazepane-1-carboxylate
CID 138755008
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
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benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate
CID 118012720
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl (3R)-3-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 119081423
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110798888
2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid
CID 167730556
benzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110809156
benzyl 4-(methylcarbamoylamino)-4-phenylpiperidine-1-carboxylate
CID 18414365

Frequently Asked Questions

What is the IUPAC name of [3-(3-chloro-6-methyl-5,7-dihydropyrrolo[2,3-c]pyridazin-6-yl)phenyl]methyl azetidine-1-carboxylate?
The IUPAC name of [3-(3-chloro-6-methyl-5,7-dihydropyrrolo[2,3-c]pyridazin-6-yl)phenyl]methyl azetidine-1-carboxylate (CID 175463967) is [3-(3-chloro-6-methyl-5,7-dihydropyrrolo[2,3-c]pyridazin-6-yl)phenyl]methyl azetidine-1-carboxylate.
What is the SMILES notation for [3-(3-chloro-6-methyl-5,7-dihydropyrrolo[2,3-c]pyridazin-6-yl)phenyl]methyl azetidine-1-carboxylate?
The canonical SMILES for [3-(3-chloro-6-methyl-5,7-dihydropyrrolo[2,3-c]pyridazin-6-yl)phenyl]methyl azetidine-1-carboxylate is CC1(c2cccc(COC(=O)N3CCC3)c2)Cc2cc(Cl)nnc2N1.
What is the InChIKey of [3-(3-chloro-6-methyl-5,7-dihydropyrrolo[2,3-c]pyridazin-6-yl)phenyl]methyl azetidine-1-carboxylate?
The InChIKey is LONPQYFSHWFQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2/c1-18(10-13-9-15(19)21-22-16(13)20-18)14-5-2-4-12(8-14)11-25-17(24)23-6-3-7-23/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,20,22).
What are the key properties of [3-(3-chloro-6-methyl-5,7-dihydropyrrolo[2,3-c]pyridazin-6-yl)phenyl]methyl azetidine-1-carboxylate?
[3-(3-chloro-6-methyl-5,7-dihydropyrrolo[2,3-c]pyridazin-6-yl)phenyl]methyl azetidine-1-carboxylate has a molecular weight of 358.83 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloro-6-methyl-5,7-dihydropyrrolo[2,3-c]pyridazin-6-yl)phenyl]methyl azetidine-1-carboxylate is sourced from PubChem (CID 175463967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).