ethyl 4-[2-(4-fluorophenyl)tetrazole-5-carbonyl]piperazine-1-carboxylate

C15H17FN6O3 — CID 71791427

IUPACethyl 4-[2-(4-fluorophenyl)tetrazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2nnn(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C15H17FN6O3/c1-2-25-15(24)21-9-7-20(8-10-21)14(23)13-17-19-22(18-13)12-5-3-11(16)4-6-12/h3-6H,2,7-10H2,1H3
InChIKeySWIXIKDIHSZRRQ-UHFFFAOYSA-N
MW348.34 g/mol
LogP0.72
Rot. Bonds3

About ethyl 4-[2-(4-fluorophenyl)tetrazole-5-carbonyl]piperazine-1-carboxylate

ethyl 4-[2-(4-fluorophenyl)tetrazole-5-carbonyl]piperazine-1-carboxylate (PubChem CID 71791427) has the molecular formula C15H17FN6O3 and a molecular weight of 348.34 g/mol. Its IUPAC name is ethyl 4-[2-(4-fluorophenyl)tetrazole-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-fluorophenyl)tetrazole-5-carbonyl]piperazine-1-carboxylate
PubChem CID71791427
Molecular FormulaC15H17FN6O3
Molecular Weight348.34 g/mol
Exact Mass348.13
IUPAC Nameethyl 4-[2-(4-fluorophenyl)tetrazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2nnn(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C15H17FN6O3/c1-2-25-15(24)21-9-7-20(8-10-21)14(23)13-17-19-22(18-13)12-5-3-11(16)4-6-12/h3-6H,2,7-10H2,1H3
InChIKeySWIXIKDIHSZRRQ-UHFFFAOYSA-N
XLogP0.72
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-fluorophenyl)tetrazole-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-fluorophenyl)tetrazole-5-carbonyl]piperazine-1-carboxylate (CID 71791427) is ethyl 4-[2-(4-fluorophenyl)tetrazole-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-fluorophenyl)tetrazole-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-fluorophenyl)tetrazole-5-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2nnn(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of ethyl 4-[2-(4-fluorophenyl)tetrazole-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is SWIXIKDIHSZRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN6O3/c1-2-25-15(24)21-9-7-20(8-10-21)14(23)13-17-19-22(18-13)12-5-3-11(16)4-6-12/h3-6H,2,7-10H2,1H3.
What are the key properties of ethyl 4-[2-(4-fluorophenyl)tetrazole-5-carbonyl]piperazine-1-carboxylate?
ethyl 4-[2-(4-fluorophenyl)tetrazole-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 348.34 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-fluorophenyl)tetrazole-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 71791427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).