methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate

C15H18N6O2 — CID 144992954

IUPACmethyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCCCc2cc3c(C)c[nH]c3nn2)nn1
InChIInChI=1S/C15H18N6O2/c1-10-8-16-14-12(10)7-11(17-19-14)5-3-4-6-21-9-13(18-20-21)15(22)23-2/h7-9H,3-6H2,1-2H3,(H,16,19)
InChIKeyODDKCWQBFSDAIJ-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.67
Rot. Bonds6

About methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate

methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate (PubChem CID 144992954) has the molecular formula C15H18N6O2 and a molecular weight of 314.35 g/mol. Its IUPAC name is methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate
PubChem CID144992954
Molecular FormulaC15H18N6O2
Molecular Weight314.35 g/mol
Exact Mass314.15
IUPAC Namemethyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCCCc2cc3c(C)c[nH]c3nn2)nn1
InChIInChI=1S/C15H18N6O2/c1-10-8-16-14-12(10)7-11(17-19-14)5-3-4-6-21-9-13(18-20-21)15(22)23-2/h7-9H,3-6H2,1-2H3,(H,16,19)
InChIKeyODDKCWQBFSDAIJ-UHFFFAOYSA-N
XLogP1.67
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate (CID 144992954) is methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate is COC(=O)c1cn(CCCCc2cc3c(C)c[nH]c3nn2)nn1.
What is the InChIKey of methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate?
The InChIKey is ODDKCWQBFSDAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O2/c1-10-8-16-14-12(10)7-11(17-19-14)5-3-4-6-21-9-13(18-20-21)15(22)23-2/h7-9H,3-6H2,1-2H3,(H,16,19).
What are the key properties of methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate?
methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate has a molecular weight of 314.35 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate is sourced from PubChem (CID 144992954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).