ethyl 5-(4-methyl-1H-pyrazol-5-yl)-2H-triazole-4-carboxylate

C9H11N5O2 — CID 165466848

IUPACethyl 5-(4-methyl-1H-pyrazol-5-yl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1[nH]ncc1C
InChIInChI=1S/C9H11N5O2/c1-3-16-9(15)8-7(12-14-13-8)6-5(2)4-10-11-6/h4H,3H2,1-2H3,(H,10,11)(H,12,13,14)
InChIKeyOXCXMBPXJXUUKR-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.68
Rot. Bonds3

About ethyl 5-(4-methyl-1H-pyrazol-5-yl)-2H-triazole-4-carboxylate

ethyl 5-(4-methyl-1H-pyrazol-5-yl)-2H-triazole-4-carboxylate (PubChem CID 165466848) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is ethyl 5-(4-methyl-1H-pyrazol-5-yl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methyl-1H-pyrazol-5-yl)-2H-triazole-4-carboxylate
PubChem CID165466848
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Nameethyl 5-(4-methyl-1H-pyrazol-5-yl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1[nH]ncc1C
InChIInChI=1S/C9H11N5O2/c1-3-16-9(15)8-7(12-14-13-8)6-5(2)4-10-11-6/h4H,3H2,1-2H3,(H,10,11)(H,12,13,14)
InChIKeyOXCXMBPXJXUUKR-UHFFFAOYSA-N
XLogP0.68
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(5-methyl-1H-pyrazol-4-yl)-2H-triazole-4-carboxylate
CID 165466424
ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate
CID 169400217
ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
CID 169401605
ethane;ethyl 4-methyl-1H-pyrazole-5-carboxylate
CID 144671830
ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate
CID 169398981
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 5-(2-hydroxy-5-iodo-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399927
5-ethoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998518
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-(1-methylimidazol-4-yl)-2H-triazole-4-carboxylate
CID 165462445
ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169398985

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methyl-1H-pyrazol-5-yl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-methyl-1H-pyrazol-5-yl)-2H-triazole-4-carboxylate (CID 165466848) is ethyl 5-(4-methyl-1H-pyrazol-5-yl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-methyl-1H-pyrazol-5-yl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-methyl-1H-pyrazol-5-yl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1[nH]ncc1C.
What is the InChIKey of ethyl 5-(4-methyl-1H-pyrazol-5-yl)-2H-triazole-4-carboxylate?
The InChIKey is OXCXMBPXJXUUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-3-16-9(15)8-7(12-14-13-8)6-5(2)4-10-11-6/h4H,3H2,1-2H3,(H,10,11)(H,12,13,14).
What are the key properties of ethyl 5-(4-methyl-1H-pyrazol-5-yl)-2H-triazole-4-carboxylate?
ethyl 5-(4-methyl-1H-pyrazol-5-yl)-2H-triazole-4-carboxylate has a molecular weight of 221.22 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methyl-1H-pyrazol-5-yl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 165466848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).