butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate

C13H19ClN4O2 — CID 166545921

IUPACbutyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2ccc(Cl)nn2)CC1
InChIInChI=1S/C13H19ClN4O2/c1-2-3-10-20-13(19)18-8-6-17(7-9-18)12-5-4-11(14)15-16-12/h4-5H,2-3,6-10H2,1H3
InChIKeySPESXQLUPBZTCM-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.19
Rot. Bonds4

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

butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate (PubChem CID 166545921) has the molecular formula C13H19ClN4O2 and a molecular weight of 298.77 g/mol. Its IUPAC name is butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate
PubChem CID166545921
Molecular FormulaC13H19ClN4O2
Molecular Weight298.77 g/mol
Exact Mass298.12
IUPAC Namebutyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2ccc(Cl)nn2)CC1
InChIInChI=1S/C13H19ClN4O2/c1-2-3-10-20-13(19)18-8-6-17(7-9-18)12-5-4-11(14)15-16-12/h4-5H,2-3,6-10H2,1H3
InChIKeySPESXQLUPBZTCM-UHFFFAOYSA-N
XLogP2.19
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl aziridine-1-carboxylate
CID 12641
butyl 4-[5-[[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]carbamoyl]furan-2-yl]piperidine-1-carboxylate
CID 90012480
ethyl 4-(6-methoxypyridazin-3-yl)piperazine-1-carboxylate
CID 16883423
tert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine
CID 161346110
ethyl 4-[3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propoxy]benzoate
CID 14989315
3-chloro-6-(4-propylpiperazin-1-yl)pyridazine
CID 43090208
butyl 4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate
CID 108729541
ethyl 4-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]benzoate
CID 19773562
butyl N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]carbamate
CID 66849865
ethyl 4-[6-(azepane-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate
CID 109123810
butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate
CID 108567983
ethyl N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]carbamate
CID 15124700

Frequently Asked Questions

What is the IUPAC name of butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate?
The IUPAC name of butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate (CID 166545921) is butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate?
The canonical SMILES for butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate is CCCCOC(=O)N1CCN(c2ccc(Cl)nn2)CC1.
What is the InChIKey of butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate?
The InChIKey is SPESXQLUPBZTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2/c1-2-3-10-20-13(19)18-8-6-17(7-9-18)12-5-4-11(14)15-16-12/h4-5H,2-3,6-10H2,1H3.
What are the key properties of butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate?
butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate has a molecular weight of 298.77 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 166545921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).