methyl 4-methyl-3-[4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]benzoate

C15H15F3N2O3 — CID 118695099

IUPACmethyl 4-methyl-3-[4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(C)c(-c2[nH]nc(OCC(F)(F)F)c2C)c1
InChIInChI=1S/C15H15F3N2O3/c1-8-4-5-10(14(21)22-3)6-11(8)12-9(2)13(20-19-12)23-7-15(16,17)18/h4-6H,7H2,1-3H3,(H,19,20)
InChIKeyHNQNJTHNAHTKCE-UHFFFAOYSA-N
MW328.29 g/mol
LogP3.42
Rot. Bonds4

About methyl 4-methyl-3-[4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]benzoate

methyl 4-methyl-3-[4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]benzoate (PubChem CID 118695099) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is methyl 4-methyl-3-[4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]benzoate
PubChem CID118695099
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Namemethyl 4-methyl-3-[4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(C)c(-c2[nH]nc(OCC(F)(F)F)c2C)c1
InChIInChI=1S/C15H15F3N2O3/c1-8-4-5-10(14(21)22-3)6-11(8)12-9(2)13(20-19-12)23-7-15(16,17)18/h4-6H,7H2,1-3H3,(H,19,20)
InChIKeyHNQNJTHNAHTKCE-UHFFFAOYSA-N
XLogP3.42
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoate
CID 155312908
methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate
CID 90111403
methyl 3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoate
CID 90030357
methyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethoxy)benzoate
CID 138986364
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 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724
methyl 4-(piperidine-4-carbonylamino)-3-(2,2,2-trifluoroethoxy)benzoate;hydrochloride
CID 119314709
methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate
CID 169061075
methyl 5-acetyl-2-(2,2,2-trifluoroethoxy)benzoate
CID 155887496
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
CID 59212520
methyl 3-[2-(2-cyclopropylethyl)-1H-imidazol-5-yl]-4-methylbenzoate
CID 123490421

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]benzoate?
The IUPAC name of methyl 4-methyl-3-[4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]benzoate (CID 118695099) is methyl 4-methyl-3-[4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]benzoate?
The canonical SMILES for methyl 4-methyl-3-[4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]benzoate is COC(=O)c1ccc(C)c(-c2[nH]nc(OCC(F)(F)F)c2C)c1.
What is the InChIKey of methyl 4-methyl-3-[4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]benzoate?
The InChIKey is HNQNJTHNAHTKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c1-8-4-5-10(14(21)22-3)6-11(8)12-9(2)13(20-19-12)23-7-15(16,17)18/h4-6H,7H2,1-3H3,(H,19,20).
What are the key properties of methyl 4-methyl-3-[4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]benzoate?
methyl 4-methyl-3-[4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]benzoate has a molecular weight of 328.29 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]benzoate is sourced from PubChem (CID 118695099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).