butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate

C14H22N4O3 — CID 67974460

IUPACbutyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(Cn2ncccc2=O)CC1
InChIInChI=1S/C14H22N4O3/c1-2-3-11-21-14(20)17-9-7-16(8-10-17)12-18-13(19)5-4-6-15-18/h4-6H,2-3,7-12H2,1H3
InChIKeyOBUMJDPGGSQAGV-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.76
Rot. Bonds5

About butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate

butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate (PubChem CID 67974460) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate
PubChem CID67974460
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Namebutyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(Cn2ncccc2=O)CC1
InChIInChI=1S/C14H22N4O3/c1-2-3-11-21-14(20)17-9-7-16(8-10-17)12-18-13(19)5-4-6-15-18/h4-6H,2-3,7-12H2,1H3
InChIKeyOBUMJDPGGSQAGV-UHFFFAOYSA-N
XLogP0.76
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate (CID 67974460) is butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(Cn2ncccc2=O)CC1.
What is the InChIKey of butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate?
The InChIKey is OBUMJDPGGSQAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-2-3-11-21-14(20)17-9-7-16(8-10-17)12-18-13(19)5-4-6-15-18/h4-6H,2-3,7-12H2,1H3.
What are the key properties of butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate?
butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 67974460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).