ethyl 1,5-dimethyl-4-(triazol-1-ylmethyl)pyrazole-3-carboxylate

C11H15N5O2 — CID 166101950

IUPACethyl 1,5-dimethyl-4-(triazol-1-ylmethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(C)c1Cn1ccnn1
InChIInChI=1S/C11H15N5O2/c1-4-18-11(17)10-9(8(2)15(3)13-10)7-16-6-5-12-14-16/h5-6H,4,7H2,1-3H3
InChIKeyITEWBDWSDOCASK-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.55
Rot. Bonds4

About ethyl 1,5-dimethyl-4-(triazol-1-ylmethyl)pyrazole-3-carboxylate

ethyl 1,5-dimethyl-4-(triazol-1-ylmethyl)pyrazole-3-carboxylate (PubChem CID 166101950) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 1,5-dimethyl-4-(triazol-1-ylmethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,5-dimethyl-4-(triazol-1-ylmethyl)pyrazole-3-carboxylate
PubChem CID166101950
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Nameethyl 1,5-dimethyl-4-(triazol-1-ylmethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(C)c1Cn1ccnn1
InChIInChI=1S/C11H15N5O2/c1-4-18-11(17)10-9(8(2)15(3)13-10)7-16-6-5-12-14-16/h5-6H,4,7H2,1-3H3
InChIKeyITEWBDWSDOCASK-UHFFFAOYSA-N
XLogP0.55
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,5-dimethyl-4-(triazol-1-ylmethyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1,5-dimethyl-4-(triazol-1-ylmethyl)pyrazole-3-carboxylate (CID 166101950) is ethyl 1,5-dimethyl-4-(triazol-1-ylmethyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1,5-dimethyl-4-(triazol-1-ylmethyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1,5-dimethyl-4-(triazol-1-ylmethyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(C)c(C)c1Cn1ccnn1.
What is the InChIKey of ethyl 1,5-dimethyl-4-(triazol-1-ylmethyl)pyrazole-3-carboxylate?
The InChIKey is ITEWBDWSDOCASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-4-18-11(17)10-9(8(2)15(3)13-10)7-16-6-5-12-14-16/h5-6H,4,7H2,1-3H3.
What are the key properties of ethyl 1,5-dimethyl-4-(triazol-1-ylmethyl)pyrazole-3-carboxylate?
ethyl 1,5-dimethyl-4-(triazol-1-ylmethyl)pyrazole-3-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,5-dimethyl-4-(triazol-1-ylmethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 166101950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).