methyl 2,4-dimethyl-5-phenyl-3,4-dihydropyrazole-3-carboxylate

C13H16N2O2 — CID 13153346

IUPACmethyl 2,4-dimethyl-5-phenyl-3,4-dihydropyrazole-3-carboxylate
SMILESCOC(=O)C1C(C)C(c2ccccc2)=NN1C
InChIInChI=1S/C13H16N2O2/c1-9-11(10-7-5-4-6-8-10)14-15(2)12(9)13(16)17-3/h4-9,12H,1-3H3
InChIKeyKPJWYIXFMKDIOS-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.51
Rot. Bonds2

About methyl 2,4-dimethyl-5-phenyl-3,4-dihydropyrazole-3-carboxylate

methyl 2,4-dimethyl-5-phenyl-3,4-dihydropyrazole-3-carboxylate (PubChem CID 13153346) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-phenyl-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-phenyl-3,4-dihydropyrazole-3-carboxylate
PubChem CID13153346
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namemethyl 2,4-dimethyl-5-phenyl-3,4-dihydropyrazole-3-carboxylate
SMILESCOC(=O)C1C(C)C(c2ccccc2)=NN1C
InChIInChI=1S/C13H16N2O2/c1-9-11(10-7-5-4-6-8-10)14-15(2)12(9)13(16)17-3/h4-9,12H,1-3H3
InChIKeyKPJWYIXFMKDIOS-UHFFFAOYSA-N
XLogP1.51
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-phenyl-3,4-dihydropyrazole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-phenyl-3,4-dihydropyrazole-3-carboxylate (CID 13153346) is methyl 2,4-dimethyl-5-phenyl-3,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-phenyl-3,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-phenyl-3,4-dihydropyrazole-3-carboxylate is COC(=O)C1C(C)C(c2ccccc2)=NN1C.
What is the InChIKey of methyl 2,4-dimethyl-5-phenyl-3,4-dihydropyrazole-3-carboxylate?
The InChIKey is KPJWYIXFMKDIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9-11(10-7-5-4-6-8-10)14-15(2)12(9)13(16)17-3/h4-9,12H,1-3H3.
What are the key properties of methyl 2,4-dimethyl-5-phenyl-3,4-dihydropyrazole-3-carboxylate?
methyl 2,4-dimethyl-5-phenyl-3,4-dihydropyrazole-3-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-phenyl-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 13153346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).