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

C13H10F3N2O2- — CID 5087530

IUPAC4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
SMILESCc1cc(C(F)(F)F)nn1Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C13H11F3N2O2/c1-8-6-11(13(14,15)16)17-18(8)7-9-2-4-10(5-3-9)12(19)20/h2-6H,7H2,1H3,(H,19,20)/p-1
InChIKeySKAXAMCEFUXCJM-UHFFFAOYSA-M
MW283.23 g/mol
LogP1.62
Rot. Bonds3

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

4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate (PubChem CID 5087530) has the molecular formula C13H10F3N2O2- and a molecular weight of 283.23 g/mol. Its IUPAC name is 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Name4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
PubChem CID5087530
Molecular FormulaC13H10F3N2O2-
Molecular Weight283.23 g/mol
Exact Mass283.07
IUPAC Name4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
SMILESCc1cc(C(F)(F)F)nn1Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C13H11F3N2O2/c1-8-6-11(13(14,15)16)17-18(8)7-9-2-4-10(5-3-9)12(19)20/h2-6H,7H2,1H3,(H,19,20)/p-1
InChIKeySKAXAMCEFUXCJM-UHFFFAOYSA-M
XLogP1.62
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 162444700
3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46968211
N-(2-benzyl-5-methylpyrazol-3-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 35537538
2-chloro-6-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline
CID 58370570
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519175
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19394631
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19563668
(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
CID 7017099
(4-methylpiperidin-1-yl)-[5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-yl]methanone
CID 35524645
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19566096
ethane;1-[1-(pyridin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]butan-1-one
CID 155718568
ethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 25247509

Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate?
The IUPAC name of 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate (CID 5087530) is 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate is Cc1cc(C(F)(F)F)nn1Cc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate?
The InChIKey is SKAXAMCEFUXCJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11F3N2O2/c1-8-6-11(13(14,15)16)17-18(8)7-9-2-4-10(5-3-9)12(19)20/h2-6H,7H2,1H3,(H,19,20)/p-1.
What are the key properties of 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate?
4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate has a molecular weight of 283.23 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 5087530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).