methyl 1-(pyrazin-2-ylmethyl)-5-pyrrolidin-2-yltriazole-4-carboxylate

C13H16N6O2 — CID 103126839

IUPACmethyl 1-(pyrazin-2-ylmethyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2cnccn2)c1C1CCCN1
InChIInChI=1S/C13H16N6O2/c1-21-13(20)11-12(10-3-2-4-16-10)19(18-17-11)8-9-7-14-5-6-15-9/h5-7,10,16H,2-4,8H2,1H3
InChIKeyWQVRGLPWLITECP-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.33
Rot. Bonds4

About methyl 1-(pyrazin-2-ylmethyl)-5-pyrrolidin-2-yltriazole-4-carboxylate

methyl 1-(pyrazin-2-ylmethyl)-5-pyrrolidin-2-yltriazole-4-carboxylate (PubChem CID 103126839) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is methyl 1-(pyrazin-2-ylmethyl)-5-pyrrolidin-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(pyrazin-2-ylmethyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
PubChem CID103126839
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Namemethyl 1-(pyrazin-2-ylmethyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2cnccn2)c1C1CCCN1
InChIInChI=1S/C13H16N6O2/c1-21-13(20)11-12(10-3-2-4-16-10)19(18-17-11)8-9-7-14-5-6-15-9/h5-7,10,16H,2-4,8H2,1H3
InChIKeyWQVRGLPWLITECP-UHFFFAOYSA-N
XLogP0.33
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-[(3-methylimidazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126798
methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126719
methyl 1-(2-hydroxypropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126607
methyl 1-[(5-bromothiophen-2-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126600
methyl 1-(2-ethylbutyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126651
methyl 1-(3-ethylsulfanylpropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126874
methyl 1-(oxan-4-yl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126857
methyl 3-[(2R)-pyrrolidin-2-yl]pyridine-4-carboxylate
CID 131277103
5-tert-butyl-1-(pyrazin-2-ylmethyl)triazole-4-carboxylic acid
CID 62058969
methyl 5-cyclopentyl-1-ethyltriazole-4-carboxylate
CID 165486545
(3R)-N-(pyrazin-2-ylmethyl)piperidin-3-amine
CID 71636732
methyl 5-[(2R)-pyrrolidin-2-yl]pyridine-3-carboxylate
CID 131276889

Frequently Asked Questions

What is the IUPAC name of methyl 1-(pyrazin-2-ylmethyl)-5-pyrrolidin-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-(pyrazin-2-ylmethyl)-5-pyrrolidin-2-yltriazole-4-carboxylate (CID 103126839) is methyl 1-(pyrazin-2-ylmethyl)-5-pyrrolidin-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(pyrazin-2-ylmethyl)-5-pyrrolidin-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(pyrazin-2-ylmethyl)-5-pyrrolidin-2-yltriazole-4-carboxylate is COC(=O)c1nnn(Cc2cnccn2)c1C1CCCN1.
What is the InChIKey of methyl 1-(pyrazin-2-ylmethyl)-5-pyrrolidin-2-yltriazole-4-carboxylate?
The InChIKey is WQVRGLPWLITECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-21-13(20)11-12(10-3-2-4-16-10)19(18-17-11)8-9-7-14-5-6-15-9/h5-7,10,16H,2-4,8H2,1H3.
What are the key properties of methyl 1-(pyrazin-2-ylmethyl)-5-pyrrolidin-2-yltriazole-4-carboxylate?
methyl 1-(pyrazin-2-ylmethyl)-5-pyrrolidin-2-yltriazole-4-carboxylate has a molecular weight of 288.31 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(pyrazin-2-ylmethyl)-5-pyrrolidin-2-yltriazole-4-carboxylate is sourced from PubChem (CID 103126839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).