ethyl 1-[2-(2-methylpyrazol-3-yl)ethyl]-5-propyltriazole-4-carboxylate

C14H21N5O2 — CID 103106164

IUPACethyl 1-[2-(2-methylpyrazol-3-yl)ethyl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OCC)nnn1CCc1ccnn1C
InChIInChI=1S/C14H21N5O2/c1-4-6-12-13(14(20)21-5-2)16-17-19(12)10-8-11-7-9-15-18(11)3/h7,9H,4-6,8,10H2,1-3H3
InChIKeyAKDWVZHSHFYGIV-UHFFFAOYSA-N
MW291.36 g/mol
LogP1.38
Rot. Bonds7

About ethyl 1-[2-(2-methylpyrazol-3-yl)ethyl]-5-propyltriazole-4-carboxylate

ethyl 1-[2-(2-methylpyrazol-3-yl)ethyl]-5-propyltriazole-4-carboxylate (PubChem CID 103106164) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is ethyl 1-[2-(2-methylpyrazol-3-yl)ethyl]-5-propyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-methylpyrazol-3-yl)ethyl]-5-propyltriazole-4-carboxylate
PubChem CID103106164
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Nameethyl 1-[2-(2-methylpyrazol-3-yl)ethyl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OCC)nnn1CCc1ccnn1C
InChIInChI=1S/C14H21N5O2/c1-4-6-12-13(14(20)21-5-2)16-17-19(12)10-8-11-7-9-15-18(11)3/h7,9H,4-6,8,10H2,1-3H3
InChIKeyAKDWVZHSHFYGIV-UHFFFAOYSA-N
XLogP1.38
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-methylpyrazol-3-yl)ethyl]-5-propyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2-methylpyrazol-3-yl)ethyl]-5-propyltriazole-4-carboxylate (CID 103106164) is ethyl 1-[2-(2-methylpyrazol-3-yl)ethyl]-5-propyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-methylpyrazol-3-yl)ethyl]-5-propyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-methylpyrazol-3-yl)ethyl]-5-propyltriazole-4-carboxylate is CCCc1c(C(=O)OCC)nnn1CCc1ccnn1C.
What is the InChIKey of ethyl 1-[2-(2-methylpyrazol-3-yl)ethyl]-5-propyltriazole-4-carboxylate?
The InChIKey is AKDWVZHSHFYGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-4-6-12-13(14(20)21-5-2)16-17-19(12)10-8-11-7-9-15-18(11)3/h7,9H,4-6,8,10H2,1-3H3.
What are the key properties of ethyl 1-[2-(2-methylpyrazol-3-yl)ethyl]-5-propyltriazole-4-carboxylate?
ethyl 1-[2-(2-methylpyrazol-3-yl)ethyl]-5-propyltriazole-4-carboxylate has a molecular weight of 291.36 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-methylpyrazol-3-yl)ethyl]-5-propyltriazole-4-carboxylate is sourced from PubChem (CID 103106164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).