methyl 1,5-dimethyl-3-phenylpyrazole-4-carboxylate

C13H14N2O2 — CID 827013

IUPACmethyl 1,5-dimethyl-3-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)nn(C)c1C
InChIInChI=1S/C13H14N2O2/c1-9-11(13(16)17-3)12(14-15(9)2)10-7-5-4-6-8-10/h4-8H,1-3H3
InChIKeyVYNXNCAMDHTBBF-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.18
Rot. Bonds2

About methyl 1,5-dimethyl-3-phenylpyrazole-4-carboxylate

methyl 1,5-dimethyl-3-phenylpyrazole-4-carboxylate (PubChem CID 827013) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl 1,5-dimethyl-3-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,5-dimethyl-3-phenylpyrazole-4-carboxylate
PubChem CID827013
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl 1,5-dimethyl-3-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)nn(C)c1C
InChIInChI=1S/C13H14N2O2/c1-9-11(13(16)17-3)12(14-15(9)2)10-7-5-4-6-8-10/h4-8H,1-3H3
InChIKeyVYNXNCAMDHTBBF-UHFFFAOYSA-N
XLogP2.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1,5-dimethyl-3-phenylpyrazole-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 methyl 1,5-dimethyl-3-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 1,5-dimethyl-3-phenylpyrazole-4-carboxylate (CID 827013) is methyl 1,5-dimethyl-3-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 1,5-dimethyl-3-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 1,5-dimethyl-3-phenylpyrazole-4-carboxylate is COC(=O)c1c(-c2ccccc2)nn(C)c1C.
What is the InChIKey of methyl 1,5-dimethyl-3-phenylpyrazole-4-carboxylate?
The InChIKey is VYNXNCAMDHTBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-11(13(16)17-3)12(14-15(9)2)10-7-5-4-6-8-10/h4-8H,1-3H3.
What are the key properties of methyl 1,5-dimethyl-3-phenylpyrazole-4-carboxylate?
methyl 1,5-dimethyl-3-phenylpyrazole-4-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,5-dimethyl-3-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 827013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).