ethyl 2-[5-(5-piperazin-1-ylpyrazin-2-yl)tetrazol-2-yl]acetate;hydrochloride

C13H19ClN8O2 — CID 86659967

IUPACethyl 2-[5-(5-piperazin-1-ylpyrazin-2-yl)tetrazol-2-yl]acetate;hydrochloride
SMILESCCOC(=O)Cn1nnc(-c2cnc(N3CCNCC3)cn2)n1.Cl
InChIInChI=1S/C13H18N8O2.ClH/c1-2-23-12(22)9-21-18-13(17-19-21)10-7-16-11(8-15-10)20-5-3-14-4-6-20;/h7-8,14H,2-6,9H2,1H3;1H
InChIKeyNUXDOHFUOJBPPT-UHFFFAOYSA-N
MW354.80 g/mol
LogP-0.48
Rot. Bonds5

About ethyl 2-[5-(5-piperazin-1-ylpyrazin-2-yl)tetrazol-2-yl]acetate;hydrochloride

ethyl 2-[5-(5-piperazin-1-ylpyrazin-2-yl)tetrazol-2-yl]acetate;hydrochloride (PubChem CID 86659967) has the molecular formula C13H19ClN8O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is ethyl 2-[5-(5-piperazin-1-ylpyrazin-2-yl)tetrazol-2-yl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[5-(5-piperazin-1-ylpyrazin-2-yl)tetrazol-2-yl]acetate;hydrochloride
PubChem CID86659967
Molecular FormulaC13H19ClN8O2
Molecular Weight354.80 g/mol
Exact Mass354.13
IUPAC Nameethyl 2-[5-(5-piperazin-1-ylpyrazin-2-yl)tetrazol-2-yl]acetate;hydrochloride
SMILESCCOC(=O)Cn1nnc(-c2cnc(N3CCNCC3)cn2)n1.Cl
InChIInChI=1S/C13H18N8O2.ClH/c1-2-23-12(22)9-21-18-13(17-19-21)10-7-16-11(8-15-10)20-5-3-14-4-6-20;/h7-8,14H,2-6,9H2,1H3;1H
InChIKeyNUXDOHFUOJBPPT-UHFFFAOYSA-N
XLogP-0.48
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

Ethyl 2-[5-(5-piperazin-1-ylpyrazin-2-yl)tetrazol-2-yl]acetate
CID 58539736
Tert-butyl 4-[5-[2-(2-oxopropyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate
CID 58539842
1-[5-(5-Piperazin-1-ylpyrazin-2-yl)tetrazol-2-yl]propan-2-one
CID 58539936
2-[5-(5-Piperazin-1-ylpyrazin-2-yl)tetrazol-2-yl]acetic acid;hydrochloride
CID 68758619
tert-Butyl-4-{5-[2-(2-ethoxy-2-oxoethyl)-2H-tetrazol-5-yl]pyrazin-2-yl}piperazine-1-carboxylate
CID 70866237
2-Tert-butyl-4-[5-[2-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylic acid
CID 117897529
(2-Ethoxy-2-oxoethyl)-[(5-piperazin-1-ylpyrazine-2-carboximidoyl)diazenyl]azanium
CID 147777945
1-[5-(5-Piperazin-1-ylpyrazin-2-yl)tetrazol-2-yl]propan-2-one;hydrochloride
CID 161612271
Ethyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate
CID 43839965
Propan-2-yl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate
CID 43839966
2-[5-(5-Piperazin-1-ylpyrazin-2-yl)tetrazol-2-yl]acetic acid
CID 68758620
2-Methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thiolate;morpholin-4-ium
CID 132776089

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(5-piperazin-1-ylpyrazin-2-yl)tetrazol-2-yl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[5-(5-piperazin-1-ylpyrazin-2-yl)tetrazol-2-yl]acetate;hydrochloride (CID 86659967) is ethyl 2-[5-(5-piperazin-1-ylpyrazin-2-yl)tetrazol-2-yl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[5-(5-piperazin-1-ylpyrazin-2-yl)tetrazol-2-yl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[5-(5-piperazin-1-ylpyrazin-2-yl)tetrazol-2-yl]acetate;hydrochloride is CCOC(=O)Cn1nnc(-c2cnc(N3CCNCC3)cn2)n1.Cl.
What is the InChIKey of ethyl 2-[5-(5-piperazin-1-ylpyrazin-2-yl)tetrazol-2-yl]acetate;hydrochloride?
The InChIKey is NUXDOHFUOJBPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N8O2.ClH/c1-2-23-12(22)9-21-18-13(17-19-21)10-7-16-11(8-15-10)20-5-3-14-4-6-20;/h7-8,14H,2-6,9H2,1H3;1H.
What are the key properties of ethyl 2-[5-(5-piperazin-1-ylpyrazin-2-yl)tetrazol-2-yl]acetate;hydrochloride?
ethyl 2-[5-(5-piperazin-1-ylpyrazin-2-yl)tetrazol-2-yl]acetate;hydrochloride has a molecular weight of 354.80 g/mol, XLogP of -0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(5-piperazin-1-ylpyrazin-2-yl)tetrazol-2-yl]acetate;hydrochloride is sourced from PubChem (CID 86659967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).