methyl 4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoate

C13H14N2O2 — CID 155312908

IUPACmethyl 4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(C)c(-c2[nH]ncc2C)c1
InChIInChI=1S/C13H14N2O2/c1-8-4-5-10(13(16)17-3)6-11(8)12-9(2)7-14-15-12/h4-7H,1-3H3,(H,14,15)
InChIKeyIRXRREZVFWGDDW-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.48
Rot. Bonds2

About methyl 4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoate

methyl 4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoate (PubChem CID 155312908) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl 4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoate
PubChem CID155312908
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl 4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(C)c(-c2[nH]ncc2C)c1
InChIInChI=1S/C13H14N2O2/c1-8-4-5-10(13(16)17-3)6-11(8)12-9(2)7-14-15-12/h4-7H,1-3H3,(H,14,15)
InChIKeyIRXRREZVFWGDDW-UHFFFAOYSA-N
XLogP2.48
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoate
CID 90030357
5-iodo-4-methoxy-1H-pyrazole;methane;methyl 3-(4-methoxy-1H-pyrazol-5-yl)-4-methylbenzoate;methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 159803881
methyl 4-methyl-3-[4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]benzoate
CID 118695099
methyl 4-[(4-methyl-1H-pyrazol-5-yl)sulfamoyl]benzoate
CID 115631180
dimethyl 2-(2H-triazol-4-yl)benzene-1,4-dicarboxylate
CID 175295146
methyl 3-(1H-indazole-7-carbonylamino)-4-methylbenzoate
CID 43048612
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
sodium;3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoic acid;methanol;methyl 3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoate;hydroxide
CID 162134930
methyl 3-methyl-4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]benzoate
CID 63997003
methyl 4-oxo-1H-cinnoline-6-carboxylate
CID 67119550
methyl 3-[2-(2-cyclopropylethyl)-1H-imidazol-5-yl]-4-methylbenzoate
CID 123490421
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoate?
The IUPAC name of methyl 4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoate (CID 155312908) is methyl 4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoate.
What is the SMILES notation for methyl 4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoate?
The canonical SMILES for methyl 4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoate is COC(=O)c1ccc(C)c(-c2[nH]ncc2C)c1.
What is the InChIKey of methyl 4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoate?
The InChIKey is IRXRREZVFWGDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-8-4-5-10(13(16)17-3)6-11(8)12-9(2)7-14-15-12/h4-7H,1-3H3,(H,14,15).
What are the key properties of methyl 4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoate?
methyl 4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoate has a molecular weight of 230.27 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoate is sourced from PubChem (CID 155312908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).