methyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetate

C9H11F3N2O2 — CID 91530366

IUPACmethyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetate
SMILESCOC(=O)Cc1nn(CC(F)(F)F)cc1C
InChIInChI=1S/C9H11F3N2O2/c1-6-4-14(5-9(10,11)12)13-7(6)3-8(15)16-2/h4H,3,5H2,1-2H3
InChIKeyMEIHOGTUIYAFNE-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.47
Rot. Bonds3

About methyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetate

methyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetate (PubChem CID 91530366) 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-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetate
PubChem CID91530366
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Namemethyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetate
SMILESCOC(=O)Cc1nn(CC(F)(F)F)cc1C
InChIInChI=1S/C9H11F3N2O2/c1-6-4-14(5-9(10,11)12)13-7(6)3-8(15)16-2/h4H,3,5H2,1-2H3
InChIKeyMEIHOGTUIYAFNE-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

3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)propanoic acid
CID 6485397
2-(1,4-dimethyl-1H-pyrazol-3-yl)acetic acid
CID 67528971
methyl 2-(1-methyl-1H-pyrazol-3-yl)acetate
CID 13269736
2-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]acetic acid
CID 50896678
1H-Pyrazole-3-acetic acid, 1-(difluoromethyl)-
CID 66509397
2,2-Difluoro-2-(1-methyl-1H-pyrazol-3-yl)acetic acid
CID 103131687
2-methyl-2-(1-methyl-1H-pyrazol-3-yl)propanoic acid
CID 105433764
2-(1,4-dimethyl-1H-pyrazol-5-yl)acetic acid hydrochloride
CID 154857215
methyl 2-methyl-4,5,6,7-tetrahydro-2H-indazole-7-carboxylate
CID 167723772
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-[1-(2-Hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid
CID 66937928

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetate?
The IUPAC name of methyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetate (CID 91530366) is methyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetate is COC(=O)Cc1nn(CC(F)(F)F)cc1C.
What is the InChIKey of methyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetate?
The InChIKey is MEIHOGTUIYAFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-6-4-14(5-9(10,11)12)13-7(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-3-yl]acetate?
methyl 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-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-3-yl]acetate is sourced from PubChem (CID 91530366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).