ethyl 4-[1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylate

C16H20ClFN6O2 — CID 11703655

IUPACethyl 4-[1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(C)c2nnn(-c3cc(Cl)ccc3F)n2)CC1
InChIInChI=1S/C16H20ClFN6O2/c1-3-26-16(25)23-8-6-22(7-9-23)11(2)15-19-21-24(20-15)14-10-12(17)4-5-13(14)18/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyLESKYBRZEZJQOS-UHFFFAOYSA-N
MW382.83 g/mol
LogP2.29
Rot. Bonds4

About ethyl 4-[1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylate

ethyl 4-[1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylate (PubChem CID 11703655) has the molecular formula C16H20ClFN6O2 and a molecular weight of 382.83 g/mol. Its IUPAC name is ethyl 4-[1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylate
PubChem CID11703655
Molecular FormulaC16H20ClFN6O2
Molecular Weight382.83 g/mol
Exact Mass382.13
IUPAC Nameethyl 4-[1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(C)c2nnn(-c3cc(Cl)ccc3F)n2)CC1
InChIInChI=1S/C16H20ClFN6O2/c1-3-26-16(25)23-8-6-22(7-9-23)11(2)15-19-21-24(20-15)14-10-12(17)4-5-13(14)18/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyLESKYBRZEZJQOS-UHFFFAOYSA-N
XLogP2.29
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylate (CID 11703655) is ethyl 4-[1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(C)c2nnn(-c3cc(Cl)ccc3F)n2)CC1.
What is the InChIKey of ethyl 4-[1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is LESKYBRZEZJQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN6O2/c1-3-26-16(25)23-8-6-22(7-9-23)11(2)15-19-21-24(20-15)14-10-12(17)4-5-13(14)18/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-[1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylate?
ethyl 4-[1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 382.83 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 11703655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).