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

C22H19Cl2F3N2O4 — CID 67044121

IUPACmethyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NN(C)C(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1COC(C)=O
InChIInChI=1S/C22H19Cl2F3N2O4/c1-12(30)33-11-14-6-13(4-5-18(14)20(31)32-3)19-10-21(22(25,26)27,29(2)28-19)15-7-16(23)9-17(24)8-15/h4-9H,10-11H2,1-3H3
InChIKeyCRADEOSPWCVBKF-UHFFFAOYSA-N
MW503.30 g/mol
LogP5.34
Rot. Bonds5

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

methyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzoate (PubChem CID 67044121) has the molecular formula C22H19Cl2F3N2O4 and a molecular weight of 503.30 g/mol. Its IUPAC name is methyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzoate
PubChem CID67044121
Molecular FormulaC22H19Cl2F3N2O4
Molecular Weight503.30 g/mol
Exact Mass502.07
IUPAC Namemethyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NN(C)C(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1COC(C)=O
InChIInChI=1S/C22H19Cl2F3N2O4/c1-12(30)33-11-14-6-13(4-5-18(14)20(31)32-3)19-10-21(22(25,26)27,29(2)28-19)15-7-16(23)9-17(24)8-15/h4-9H,10-11H2,1-3H3
InChIKeyCRADEOSPWCVBKF-UHFFFAOYSA-N
XLogP5.34
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.30
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzoate?
The IUPAC name of methyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzoate (CID 67044121) is methyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzoate.
What is the SMILES notation for methyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzoate?
The canonical SMILES for methyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzoate is COC(=O)c1ccc(C2=NN(C)C(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1COC(C)=O.
What is the InChIKey of methyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzoate?
The InChIKey is CRADEOSPWCVBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N2O4/c1-12(30)33-11-14-6-13(4-5-18(14)20(31)32-3)19-10-21(22(25,26)27,29(2)28-19)15-7-16(23)9-17(24)8-15/h4-9H,10-11H2,1-3H3.
What are the key properties of methyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzoate?
methyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzoate has a molecular weight of 503.30 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzoate is sourced from PubChem (CID 67044121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).