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

C9H11N5O2 — CID 165467048

IUPACmethyl 5-(1-pyrazol-1-ylethyl)-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]nc1C(C)n1cccn1
InChIInChI=1S/C9H11N5O2/c1-6(14-5-3-4-10-14)7-8(9(15)16-2)12-13-11-7/h3-6H,1-2H3,(H,11,12,13)
InChIKeyMDLMYLOBLDUNRF-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.40
Rot. Bonds3

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

methyl 5-(1-pyrazol-1-ylethyl)-2H-triazole-4-carboxylate (PubChem CID 165467048) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is methyl 5-(1-pyrazol-1-ylethyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-pyrazol-1-ylethyl)-2H-triazole-4-carboxylate
PubChem CID165467048
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Namemethyl 5-(1-pyrazol-1-ylethyl)-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]nc1C(C)n1cccn1
InChIInChI=1S/C9H11N5O2/c1-6(14-5-3-4-10-14)7-8(9(15)16-2)12-13-11-7/h3-6H,1-2H3,(H,11,12,13)
InChIKeyMDLMYLOBLDUNRF-UHFFFAOYSA-N
XLogP0.40
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-pyrazol-1-ylethyl)-2H-triazole-4-carboxylate?
The IUPAC name of methyl 5-(1-pyrazol-1-ylethyl)-2H-triazole-4-carboxylate (CID 165467048) is methyl 5-(1-pyrazol-1-ylethyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(1-pyrazol-1-ylethyl)-2H-triazole-4-carboxylate?
The canonical SMILES for methyl 5-(1-pyrazol-1-ylethyl)-2H-triazole-4-carboxylate is COC(=O)c1n[nH]nc1C(C)n1cccn1.
What is the InChIKey of methyl 5-(1-pyrazol-1-ylethyl)-2H-triazole-4-carboxylate?
The InChIKey is MDLMYLOBLDUNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-6(14-5-3-4-10-14)7-8(9(15)16-2)12-13-11-7/h3-6H,1-2H3,(H,11,12,13).
What are the key properties of methyl 5-(1-pyrazol-1-ylethyl)-2H-triazole-4-carboxylate?
methyl 5-(1-pyrazol-1-ylethyl)-2H-triazole-4-carboxylate has a molecular weight of 221.22 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-pyrazol-1-ylethyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 165467048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).