tert-butyl 5-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate

C14H19N3O2 — CID 169312691

IUPACtert-butyl 5-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2ccnnc2)C1
InChIInChI=1S/C14H19N3O2/c1-14(2,3)19-13(18)17-8-4-5-12(10-17)11-6-7-15-16-9-11/h5-7,9H,4,8,10H2,1-3H3
InChIKeyFMILAXUXRWASRK-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.50
Rot. Bonds1

About tert-butyl 5-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 169312691) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is tert-butyl 5-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID169312691
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Nametert-butyl 5-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2ccnnc2)C1
InChIInChI=1S/C14H19N3O2/c1-14(2,3)19-13(18)17-8-4-5-12(10-17)11-6-7-15-16-9-11/h5-7,9H,4,8,10H2,1-3H3
InChIKeyFMILAXUXRWASRK-UHFFFAOYSA-N
XLogP2.50
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-(1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164584630
tert-butyl 5-(4-bromo-3-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170717033
tert-butyl 5-(5H-cyclopenta[b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158814360
tert-butyl 5-(1-methyl-2-oxo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166162669
tert-butyl 5-(5-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 178084020
tert-butyl 5-amino-3,6-dihydro-2H-pyridine-1-carboxylate
CID 146855386
tert-butyl 5-(5-amino-4-carbamoyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175925140
tert-butyl 3-oxo-6,7-dihydro-2H-1,4-diazepine-1-carboxylate
CID 163971838
tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162618656
tert-butyl 5-[3-(3,5-dimethoxy-4-methylphenyl)imidazo[1,2-a]pyridin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174362621
tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
CID 139390065
tert-butyl 5-(3-amino-2,6-dimethyl-4-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 146284987

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 169312691) is tert-butyl 5-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C(c2ccnnc2)C1.
What is the InChIKey of tert-butyl 5-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is FMILAXUXRWASRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-14(2,3)19-13(18)17-8-4-5-12(10-17)11-6-7-15-16-9-11/h5-7,9H,4,8,10H2,1-3H3.
What are the key properties of tert-butyl 5-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 169312691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).