prop-2-enyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylate

C17H24N4O4 — CID 164571077

IUPACprop-2-enyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylate
SMILESC=CCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIInChI=1S/C17H24N4O4/c1-5-12-24-15(22)13-6-7-14(19-18-13)20-8-10-21(11-9-20)16(23)25-17(2,3)4/h5-7H,1,8-12H2,2-4H3
InChIKeyCZMBXLRLOKHNOY-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.88
Rot. Bonds4

About prop-2-enyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylate

prop-2-enyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylate (PubChem CID 164571077) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is prop-2-enyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylate
PubChem CID164571077
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Nameprop-2-enyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylate
SMILESC=CCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIInChI=1S/C17H24N4O4/c1-5-12-24-15(22)13-6-7-14(19-18-13)20-8-10-21(11-9-20)16(23)25-17(2,3)4/h5-7H,1,8-12H2,2-4H3
InChIKeyCZMBXLRLOKHNOY-UHFFFAOYSA-N
XLogP1.88
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[6-(N'-hydroxycarbamimidoyl)pyridazin-3-yl]piperazine-1-carboxylate
CID 175623819
tert-butyl 4-(6-ethynylpyridazin-3-yl)piperazine-1-carboxylate
CID 99978985
tert-butyl 6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazine-3-carboxylate
CID 134413919
tert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine
CID 161346110
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 177246071
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane
CID 177246070
methanol;methyl 6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylate;6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid;molecular iodine;triiodide
CID 161088539
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
ethyl 4-[6-(azepane-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate
CID 109123810
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
tert-butyl 4-(5,6-dimethylpyridazin-3-yl)piperazine-1-carboxylate;ethane
CID 143735501
tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate
CID 124502961

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylate?
The IUPAC name of prop-2-enyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylate (CID 164571077) is prop-2-enyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylate?
The canonical SMILES for prop-2-enyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylate is C=CCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nn1.
What is the InChIKey of prop-2-enyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylate?
The InChIKey is CZMBXLRLOKHNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-5-12-24-15(22)13-6-7-14(19-18-13)20-8-10-21(11-9-20)16(23)25-17(2,3)4/h5-7H,1,8-12H2,2-4H3.
What are the key properties of prop-2-enyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylate?
prop-2-enyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylate is sourced from PubChem (CID 164571077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).