methyl 5-[2-(4,5-dibromo-6-oxopyridazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C14H13Br2N3O4 — CID 31203033

IUPACmethyl 5-[2-(4,5-dibromo-6-oxopyridazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Cn2ncc(Br)c(Br)c2=O)c1C
InChIInChI=1S/C14H13Br2N3O4/c1-6-10(14(22)23-3)7(2)18-12(6)9(20)5-19-13(21)11(16)8(15)4-17-19/h4,18H,5H2,1-3H3
InChIKeyNTSMBLVYVCWTAI-UHFFFAOYSA-N
MW447.08 g/mol
LogP2.38
Rot. Bonds4

About methyl 5-[2-(4,5-dibromo-6-oxopyridazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-(4,5-dibromo-6-oxopyridazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 31203033) has the molecular formula C14H13Br2N3O4 and a molecular weight of 447.08 g/mol. Its IUPAC name is methyl 5-[2-(4,5-dibromo-6-oxopyridazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(4,5-dibromo-6-oxopyridazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID31203033
Molecular FormulaC14H13Br2N3O4
Molecular Weight447.08 g/mol
Exact Mass444.93
IUPAC Namemethyl 5-[2-(4,5-dibromo-6-oxopyridazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Cn2ncc(Br)c(Br)c2=O)c1C
InChIInChI=1S/C14H13Br2N3O4/c1-6-10(14(22)23-3)7(2)18-12(6)9(20)5-19-13(21)11(16)8(15)4-17-19/h4,18H,5H2,1-3H3
InChIKeyNTSMBLVYVCWTAI-UHFFFAOYSA-N
XLogP2.38
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.08
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[2-(4,5-dibromo-6-oxopyridazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17396231
methyl 2,4-dimethyl-5-[2-(6-methyl-4-oxoquinazolin-3-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 46484191
methyl 5-(4-methoxy-3,4-dioxobutanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 99110372
methyl 5-[2-(4-bromophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26218062
methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4849232
methyl 2,4-dimethyl-5-[2-(2-methylpiperidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 46800966
methyl 5-[2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7994177
methyl 5-[2-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7994175
methyl 5-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 11931410
methyl 5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18082890
4,5-dibromo-2-ethylpyridazin-3-one
CID 10660506
methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8591527

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4,5-dibromo-6-oxopyridazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-(4,5-dibromo-6-oxopyridazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 31203033) is methyl 5-[2-(4,5-dibromo-6-oxopyridazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(4,5-dibromo-6-oxopyridazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-(4,5-dibromo-6-oxopyridazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)Cn2ncc(Br)c(Br)c2=O)c1C.
What is the InChIKey of methyl 5-[2-(4,5-dibromo-6-oxopyridazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is NTSMBLVYVCWTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2N3O4/c1-6-10(14(22)23-3)7(2)18-12(6)9(20)5-19-13(21)11(16)8(15)4-17-19/h4,18H,5H2,1-3H3.
What are the key properties of methyl 5-[2-(4,5-dibromo-6-oxopyridazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-(4,5-dibromo-6-oxopyridazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 447.08 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(4,5-dibromo-6-oxopyridazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 31203033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).