benzyl 1,3-dimethylpyrazole-4-carboxylate

C13H14N2O2 — CID 141225304

IUPACbenzyl 1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C13H14N2O2/c1-10-12(8-15(2)14-10)13(16)17-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyUOLFVYNMIYZKAS-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.09
Rot. Bonds3

About benzyl 1,3-dimethylpyrazole-4-carboxylate

benzyl 1,3-dimethylpyrazole-4-carboxylate (PubChem CID 141225304) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is benzyl 1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1,3-dimethylpyrazole-4-carboxylate
PubChem CID141225304
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namebenzyl 1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C13H14N2O2/c1-10-12(8-15(2)14-10)13(16)17-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyUOLFVYNMIYZKAS-UHFFFAOYSA-N
XLogP2.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 1,3-dimethylpyrazole-4-carboxylate 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 benzyl 1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of benzyl 1,3-dimethylpyrazole-4-carboxylate (CID 141225304) is benzyl 1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for benzyl 1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for benzyl 1,3-dimethylpyrazole-4-carboxylate is Cc1nn(C)cc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is UOLFVYNMIYZKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-10-12(8-15(2)14-10)13(16)17-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3.
What are the key properties of benzyl 1,3-dimethylpyrazole-4-carboxylate?
benzyl 1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 141225304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).