methyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetate

C9H11F3N2O2 — CID 90772146

IUPACmethyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1c(C)cnn1CC(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-6-4-13-14(5-9(10,11)12)7(6)3-8(15)16-2/h4H,3,5H2,1-2H3
InChIKeyAFNOOWJGJIVGAI-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.47
Rot. Bonds3

About methyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetate

methyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetate (PubChem CID 90772146) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is methyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetate
PubChem CID90772146
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Namemethyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1c(C)cnn1CC(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-6-4-13-14(5-9(10,11)12)7(6)3-8(15)16-2/h4H,3,5H2,1-2H3
InChIKeyAFNOOWJGJIVGAI-UHFFFAOYSA-N
XLogP1.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-dimethyl-1H-pyrazol-3-yl)acetic acid
CID 67528971
methyl 2-(1-methyl-1H-pyrazol-3-yl)acetate
CID 13269736
2-(5-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl)acetic acid
CID 154828514
2-(1,4-dimethyl-1H-pyrazol-5-yl)acetic acid hydrochloride
CID 154857215
2-(1-(2,2-Difluoroethyl)-1H-pyrazol-3-yl)acetic acid
CID 50896706
ethyl 2,2-difluoro-2-(1-methyl-1H-pyrazol-5-yl)acetate
CID 63963308
2,2-difluoro-2-(1-methyl-1H-pyrazol-5-yl)acetic acid
CID 63963697
2-[1-(2-Hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid
CID 66937928
2-[1-(2-Hydroxyethyl)-5-(trifluoromethyl)pyrazol-4-yl]butanoic acid
CID 66938138
[4-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]acetic acid
CID 67528936
2-[4-Methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]propanoic acid
CID 67529763
(1,4-dimethyl-1H-pyrazol-5-yl)acetic acid
CID 67530460

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetate (CID 90772146) is methyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetate is COC(=O)Cc1c(C)cnn1CC(F)(F)F.
What is the InChIKey of methyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetate?
The InChIKey is AFNOOWJGJIVGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-6-4-13-14(5-9(10,11)12)7(6)3-8(15)16-2/h4H,3,5H2,1-2H3.
What are the key properties of methyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetate?
methyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetate has a molecular weight of 236.19 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]acetate is sourced from PubChem (CID 90772146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).