methyl 4-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoate

C14H13F3N2O3 — CID 162378113

IUPACmethyl 4-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCOCc1cc(C(F)(F)F)nn1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H13F3N2O3/c1-21-8-11-7-12(14(15,16)17)18-19(11)10-5-3-9(4-6-10)13(20)22-2/h3-7H,8H2,1-2H3
InChIKeyLZCHAASQNPBEKM-UHFFFAOYSA-N
MW314.26 g/mol
LogP2.82
Rot. Bonds4

About methyl 4-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoate

methyl 4-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoate (PubChem CID 162378113) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is methyl 4-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoate
PubChem CID162378113
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Namemethyl 4-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCOCc1cc(C(F)(F)F)nn1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H13F3N2O3/c1-21-8-11-7-12(14(15,16)17)18-19(11)10-5-3-9(4-6-10)13(20)22-2/h3-7H,8H2,1-2H3
InChIKeyLZCHAASQNPBEKM-UHFFFAOYSA-N
XLogP2.82
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(bromomethyl)phenyl]-5-(methoxymethyl)-3-(trifluoromethyl)pyrazole
CID 162378136
1-[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone
CID 162378403
1-(4-methoxycarbonylphenyl)-5-propylpyrazole-3-carboxylic acid
CID 82361807
ethyl 4-[5-(trifluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 58841914
1-(4-fluorophenyl)-5-(methoxymethyl)pyrazole-3-carboxylic acid
CID 82362057
1-(4-hydroxyphenyl)-5-(methoxymethyl)pyrazole-3-carboxylic acid
CID 82362040
2-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid
CID 174493330
4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 18449039
1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82361682
4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 18449043
ethyl 4-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 177207537
3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 135330951

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoate (CID 162378113) is methyl 4-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoate is COCc1cc(C(F)(F)F)nn1-c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The InChIKey is LZCHAASQNPBEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-21-8-11-7-12(14(15,16)17)18-19(11)10-5-3-9(4-6-10)13(20)22-2/h3-7H,8H2,1-2H3.
What are the key properties of methyl 4-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
methyl 4-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoate has a molecular weight of 314.26 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 162378113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).