2-(3,4,5-trimethylpyrazol-1-yl)acetate

C8H11N2O2- — CID 6969828

IUPAC2-(3,4,5-trimethylpyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)[O-])c(C)c1C
InChIInChI=1S/C8H12N2O2/c1-5-6(2)9-10(7(5)3)4-8(11)12/h4H2,1-3H3,(H,11,12)/p-1
InChIKeyJLOSUQPSMGZCON-UHFFFAOYSA-M
MW167.19 g/mol
LogP-0.44
Rot. Bonds2

About 2-(3,4,5-trimethylpyrazol-1-yl)acetate

2-(3,4,5-trimethylpyrazol-1-yl)acetate (PubChem CID 6969828) has the molecular formula C8H11N2O2- and a molecular weight of 167.19 g/mol. Its IUPAC name is 2-(3,4,5-trimethylpyrazol-1-yl)acetate.

Molecular Properties

Compound Name2-(3,4,5-trimethylpyrazol-1-yl)acetate
PubChem CID6969828
Molecular FormulaC8H11N2O2-
Molecular Weight167.19 g/mol
Exact Mass167.08
IUPAC Name2-(3,4,5-trimethylpyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)[O-])c(C)c1C
InChIInChI=1S/C8H12N2O2/c1-5-6(2)9-10(7(5)3)4-8(11)12/h4H2,1-3H3,(H,11,12)/p-1
InChIKeyJLOSUQPSMGZCON-UHFFFAOYSA-M
XLogP-0.44
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethylpyrazol-1-yl)acetate?
The IUPAC name of 2-(3,4,5-trimethylpyrazol-1-yl)acetate (CID 6969828) is 2-(3,4,5-trimethylpyrazol-1-yl)acetate.
What is the SMILES notation for 2-(3,4,5-trimethylpyrazol-1-yl)acetate?
The canonical SMILES for 2-(3,4,5-trimethylpyrazol-1-yl)acetate is Cc1nn(CC(=O)[O-])c(C)c1C.
What is the InChIKey of 2-(3,4,5-trimethylpyrazol-1-yl)acetate?
The InChIKey is JLOSUQPSMGZCON-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12N2O2/c1-5-6(2)9-10(7(5)3)4-8(11)12/h4H2,1-3H3,(H,11,12)/p-1.
What are the key properties of 2-(3,4,5-trimethylpyrazol-1-yl)acetate?
2-(3,4,5-trimethylpyrazol-1-yl)acetate has a molecular weight of 167.19 g/mol, XLogP of -0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethylpyrazol-1-yl)acetate is sourced from PubChem (CID 6969828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).