ethyl 2-(1-methylpyrrol-2-yl)tetrazole-5-carboxylate

C9H11N5O2 — CID 156769939

IUPACethyl 2-(1-methylpyrrol-2-yl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnn(-c2cccn2C)n1
InChIInChI=1S/C9H11N5O2/c1-3-16-9(15)8-10-12-14(11-8)7-5-4-6-13(7)2/h4-6H,3H2,1-2H3
InChIKeyWCHNQEOFIJYRPL-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.18
Rot. Bonds3

About ethyl 2-(1-methylpyrrol-2-yl)tetrazole-5-carboxylate

ethyl 2-(1-methylpyrrol-2-yl)tetrazole-5-carboxylate (PubChem CID 156769939) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is ethyl 2-(1-methylpyrrol-2-yl)tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-methylpyrrol-2-yl)tetrazole-5-carboxylate
PubChem CID156769939
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Nameethyl 2-(1-methylpyrrol-2-yl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnn(-c2cccn2C)n1
InChIInChI=1S/C9H11N5O2/c1-3-16-9(15)8-10-12-14(11-8)7-5-4-6-13(7)2/h4-6H,3H2,1-2H3
InChIKeyWCHNQEOFIJYRPL-UHFFFAOYSA-N
XLogP0.18
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide
CID 175827260
N-[3-(2-methylidenebutanoylamino)-2-nitropropyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide
CID 169026874
ethyl 1-(2-ethoxycarbonylpyrrol-1-yl)oxypyrrole-2-carboxylate
CID 57142997
ethyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate
CID 63355763
ethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate
CID 55218772
ethyl 1-methyl-5-naphthalen-2-yl-1,2,4-triazole-3-carboxylate
CID 63382046
diethyl 7-methylpyrrolo[2,3-d]pyrimidine-2,4-dicarboxylate
CID 131864954
ethyl 1-methylpyrrole-3-carboxylate;hydrochloride
CID 141408299
ethyl 4,6-diphenyl-1,3,5-triazine-2-carboxylate
CID 555559
ethyl 5-methyl-3-[(1-methylpyrrole-2-carbonyl)amino]-1H-pyrazole-4-carboxylate
CID 110467081
ethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate
CID 63381925
ethyl tetrazolo[1,5-a]pyridine-8-carboxylate
CID 102030693

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-methylpyrrol-2-yl)tetrazole-5-carboxylate?
The IUPAC name of ethyl 2-(1-methylpyrrol-2-yl)tetrazole-5-carboxylate (CID 156769939) is ethyl 2-(1-methylpyrrol-2-yl)tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(1-methylpyrrol-2-yl)tetrazole-5-carboxylate?
The canonical SMILES for ethyl 2-(1-methylpyrrol-2-yl)tetrazole-5-carboxylate is CCOC(=O)c1nnn(-c2cccn2C)n1.
What is the InChIKey of ethyl 2-(1-methylpyrrol-2-yl)tetrazole-5-carboxylate?
The InChIKey is WCHNQEOFIJYRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-3-16-9(15)8-10-12-14(11-8)7-5-4-6-13(7)2/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-(1-methylpyrrol-2-yl)tetrazole-5-carboxylate?
ethyl 2-(1-methylpyrrol-2-yl)tetrazole-5-carboxylate has a molecular weight of 221.22 g/mol, XLogP of 0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methylpyrrol-2-yl)tetrazole-5-carboxylate is sourced from PubChem (CID 156769939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).