ethyl 5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate

C15H20N6O4 — CID 166301101

IUPACethyl 5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C1CCCN1C(=O)c1cn(C)nc1OC
InChIInChI=1S/C15H20N6O4/c1-4-25-15(23)12-11(16-19-17-12)10-6-5-7-21(10)14(22)9-8-20(2)18-13(9)24-3/h8,10H,4-7H2,1-3H3,(H,16,17,19)
InChIKeyXYKZXLCICYFDDZ-UHFFFAOYSA-N
MW348.36 g/mol
LogP0.70
Rot. Bonds5

About ethyl 5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate

ethyl 5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate (PubChem CID 166301101) has the molecular formula C15H20N6O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is ethyl 5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate
PubChem CID166301101
Molecular FormulaC15H20N6O4
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Nameethyl 5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C1CCCN1C(=O)c1cn(C)nc1OC
InChIInChI=1S/C15H20N6O4/c1-4-25-15(23)12-11(16-19-17-12)10-6-5-7-21(10)14(22)9-8-20(2)18-13(9)24-3/h8,10H,4-7H2,1-3H3,(H,16,17,19)
InChIKeyXYKZXLCICYFDDZ-UHFFFAOYSA-N
XLogP0.70
TPSA115.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate (CID 166301101) is ethyl 5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1C1CCCN1C(=O)c1cn(C)nc1OC.
What is the InChIKey of ethyl 5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate?
The InChIKey is XYKZXLCICYFDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O4/c1-4-25-15(23)12-11(16-19-17-12)10-6-5-7-21(10)14(22)9-8-20(2)18-13(9)24-3/h8,10H,4-7H2,1-3H3,(H,16,17,19).
What are the key properties of ethyl 5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate?
ethyl 5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 166301101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).