tert-butyl 4-(6-ethynylpyridazin-3-yl)piperazine-1-carboxylate

C15H20N4O2 — CID 99978985

IUPACtert-butyl 4-(6-ethynylpyridazin-3-yl)piperazine-1-carboxylate
SMILESC#Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIInChI=1S/C15H20N4O2/c1-5-12-6-7-13(17-16-12)18-8-10-19(11-9-18)14(20)21-15(2,3)4/h1,6-7H,8-11H2,2-4H3
InChIKeyMQESZEBCYFQMDU-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.51
Rot. Bonds1

About tert-butyl 4-(6-ethynylpyridazin-3-yl)piperazine-1-carboxylate

tert-butyl 4-(6-ethynylpyridazin-3-yl)piperazine-1-carboxylate (PubChem CID 99978985) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is tert-butyl 4-(6-ethynylpyridazin-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-ethynylpyridazin-3-yl)piperazine-1-carboxylate
PubChem CID99978985
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Nametert-butyl 4-(6-ethynylpyridazin-3-yl)piperazine-1-carboxylate
SMILESC#Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIInChI=1S/C15H20N4O2/c1-5-12-6-7-13(17-16-12)18-8-10-19(11-9-18)14(20)21-15(2,3)4/h1,6-7H,8-11H2,2-4H3
InChIKeyMQESZEBCYFQMDU-UHFFFAOYSA-N
XLogP1.51
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-ethynylpyridazin-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-ethynylpyridazin-3-yl)piperazine-1-carboxylate (CID 99978985) is tert-butyl 4-(6-ethynylpyridazin-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-ethynylpyridazin-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-ethynylpyridazin-3-yl)piperazine-1-carboxylate is C#Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nn1.
What is the InChIKey of tert-butyl 4-(6-ethynylpyridazin-3-yl)piperazine-1-carboxylate?
The InChIKey is MQESZEBCYFQMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-5-12-6-7-13(17-16-12)18-8-10-19(11-9-18)14(20)21-15(2,3)4/h1,6-7H,8-11H2,2-4H3.
What are the key properties of tert-butyl 4-(6-ethynylpyridazin-3-yl)piperazine-1-carboxylate?
tert-butyl 4-(6-ethynylpyridazin-3-yl)piperazine-1-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-ethynylpyridazin-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 99978985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).