methyl 1,4,5-trimethylpyrazole-3-carboxylate

C8H12N2O2 — CID 144787574

IUPACmethyl 1,4,5-trimethylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(C)c1C
InChIInChI=1S/C8H12N2O2/c1-5-6(2)10(3)9-7(5)8(11)12-4/h1-4H3
InChIKeyLUBJPIILSUFTBV-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.82
Rot. Bonds1

About methyl 1,4,5-trimethylpyrazole-3-carboxylate

methyl 1,4,5-trimethylpyrazole-3-carboxylate (PubChem CID 144787574) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is methyl 1,4,5-trimethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,4,5-trimethylpyrazole-3-carboxylate
PubChem CID144787574
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Namemethyl 1,4,5-trimethylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(C)c1C
InChIInChI=1S/C8H12N2O2/c1-5-6(2)10(3)9-7(5)8(11)12-4/h1-4H3
InChIKeyLUBJPIILSUFTBV-UHFFFAOYSA-N
XLogP0.82
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1,4,5-trimethylpyrazole-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 1,5-dimethyl-4-sulfamoylpyrazole-3-carboxylate
CID 13342775
methyl 1,5-dimethyl-4-(propanoylamino)pyrazole-3-carboxylate
CID 95748425
methyl 1,5-dimethyl-4-(2-methylbutanoylamino)pyrazole-3-carboxylate
CID 110280744
methyl 4-(cyclopentanecarbonylamino)-1,5-dimethylpyrazole-3-carboxylate
CID 75358466
methyl 1,5-dimethyl-4-[(5-methylthiadiazole-4-carbonyl)amino]pyrazole-3-carboxylate
CID 95748327
methyl 1,5-dimethyl-4-[(2-methylpyrazole-3-carbonyl)amino]pyrazole-3-carboxylate
CID 95748149
methyl 1,5-dimethyl-4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pyrazole-3-carboxylate
CID 95748248
methyl 4-[(4-cyanobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate
CID 95748376
methyl 4-(2-ethylhexanoylamino)-1,5-dimethylpyrazole-3-carboxylate
CID 110280741
methyl 1,5-dimethyl-4-(oxolane-2-carbonylamino)pyrazole-3-carboxylate
CID 110280743
methyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,5-dimethylpyrazole-3-carboxylate
CID 95748126
methyl 4-[(E)-(5,8-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1,5-dimethylpyrazole-3-carboxylate
CID 166227012

Frequently Asked Questions

What is the IUPAC name of methyl 1,4,5-trimethylpyrazole-3-carboxylate?
The IUPAC name of methyl 1,4,5-trimethylpyrazole-3-carboxylate (CID 144787574) is methyl 1,4,5-trimethylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 1,4,5-trimethylpyrazole-3-carboxylate?
The canonical SMILES for methyl 1,4,5-trimethylpyrazole-3-carboxylate is COC(=O)c1nn(C)c(C)c1C.
What is the InChIKey of methyl 1,4,5-trimethylpyrazole-3-carboxylate?
The InChIKey is LUBJPIILSUFTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-5-6(2)10(3)9-7(5)8(11)12-4/h1-4H3.
What are the key properties of methyl 1,4,5-trimethylpyrazole-3-carboxylate?
methyl 1,4,5-trimethylpyrazole-3-carboxylate has a molecular weight of 168.20 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4,5-trimethylpyrazole-3-carboxylate is sourced from PubChem (CID 144787574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).