methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate

C8H12N2O2 — CID 7131483

IUPACmethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate
SMILESCOC(=O)Cc1c(C)n[nH]c1C
InChIInChI=1S/C8H12N2O2/c1-5-7(4-8(11)12-3)6(2)10-9-5/h4H2,1-3H3,(H,9,10)
InChIKeyWHKGHOQWAPGILZ-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.74
Rot. Bonds2

About methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate

methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate (PubChem CID 7131483) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate
PubChem CID7131483
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Namemethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate
SMILESCOC(=O)Cc1c(C)n[nH]c1C
InChIInChI=1S/C8H12N2O2/c1-5-7(4-8(11)12-3)6(2)10-9-5/h4H2,1-3H3,(H,9,10)
InChIKeyWHKGHOQWAPGILZ-UHFFFAOYSA-N
XLogP0.74
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate?
The IUPAC name of methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate (CID 7131483) is methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate.
What is the SMILES notation for methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate?
The canonical SMILES for methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate is COC(=O)Cc1c(C)n[nH]c1C.
What is the InChIKey of methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate?
The InChIKey is WHKGHOQWAPGILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-5-7(4-8(11)12-3)6(2)10-9-5/h4H2,1-3H3,(H,9,10).
What are the key properties of methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate?
methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate has a molecular weight of 168.20 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate is sourced from PubChem (CID 7131483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).