ethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate

C11H13N5O2 — CID 79317617

IUPACethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCc1ccncc1
InChIInChI=1S/C11H13N5O2/c1-2-18-11(17)10-13-14-15-16(10)8-5-9-3-6-12-7-4-9/h3-4,6-7H,2,5,8H2,1H3
InChIKeyJWBIHUKWYFANMQ-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.49
Rot. Bonds5

About ethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate

ethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate (PubChem CID 79317617) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is ethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate
PubChem CID79317617
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Nameethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCc1ccncc1
InChIInChI=1S/C11H13N5O2/c1-2-18-11(17)10-13-14-15-16(10)8-5-9-3-6-12-7-4-9/h3-4,6-7H,2,5,8H2,1H3
InChIKeyJWBIHUKWYFANMQ-UHFFFAOYSA-N
XLogP0.49
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate
CID 79318396
ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate
CID 79318081
ethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate
CID 79317604
ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate
CID 80696635
ethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate
CID 79355947
ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]tetrazole-5-carboxylate
CID 79318244
ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate
CID 79318083
ethyl 1-[2-(2-nitrophenyl)ethyl]tetrazole-5-carboxylate
CID 79309794
ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]tetrazole-5-carboxylate
CID 79309313
ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate
CID 113365960
ethyl 1-[(3,5-difluorophenyl)methyl]tetrazole-5-carboxylate
CID 105411051
ethyl 1-[(4-fluorophenyl)methyl]tetrazole-5-carboxylate
CID 79318481

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate (CID 79317617) is ethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate is CCOC(=O)c1nnnn1CCc1ccncc1.
What is the InChIKey of ethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate?
The InChIKey is JWBIHUKWYFANMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-2-18-11(17)10-13-14-15-16(10)8-5-9-3-6-12-7-4-9/h3-4,6-7H,2,5,8H2,1H3.
What are the key properties of ethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate?
ethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate has a molecular weight of 247.26 g/mol, XLogP of 0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate is sourced from PubChem (CID 79317617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).