ethyl 4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoate

C12H17F3N2O2 — CID 71186683

IUPACethyl 4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoate
SMILESCCOC(=O)C(CC(C)C)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H17F3N2O2/c1-4-19-11(18)9(7-8(2)3)17-6-5-10(16-17)12(13,14)15/h5-6,8-9H,4,7H2,1-3H3
InChIKeyZDSHYQPGJHPERA-UHFFFAOYSA-N
MW278.27 g/mol
LogP3.05
Rot. Bonds5

About ethyl 4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoate

ethyl 4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoate (PubChem CID 71186683) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is ethyl 4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoate
PubChem CID71186683
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Nameethyl 4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoate
SMILESCCOC(=O)C(CC(C)C)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H17F3N2O2/c1-4-19-11(18)9(7-8(2)3)17-6-5-10(16-17)12(13,14)15/h5-6,8-9H,4,7H2,1-3H3
InChIKeyZDSHYQPGJHPERA-UHFFFAOYSA-N
XLogP3.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate
CID 2064143
Ethyl 3-methyl-1H-pyrazole-1-acetate
CID 4578874
ethyl 2-(4-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)propanoate
CID 119053468
2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid
CID 19620739
Ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 23006092
methyl 2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate
CID 43411989
3-methyl-2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)butanoic acid
CID 43670354
methyl (2S)-3-cyclopentyl-2-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 59233404
methyl (2S)-3-cyclopentyl-2-[3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 59233409
Ethyl 2-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 61715081
ethyl 2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)butanoate
CID 64661663
Methyl 3-cyclopentyl-2-[3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 67130796

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoate?
The IUPAC name of ethyl 4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoate (CID 71186683) is ethyl 4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoate.
What is the SMILES notation for ethyl 4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoate?
The canonical SMILES for ethyl 4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoate is CCOC(=O)C(CC(C)C)n1ccc(C(F)(F)F)n1.
What is the InChIKey of ethyl 4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoate?
The InChIKey is ZDSHYQPGJHPERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-4-19-11(18)9(7-8(2)3)17-6-5-10(16-17)12(13,14)15/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoate?
ethyl 4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoate has a molecular weight of 278.27 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoate is sourced from PubChem (CID 71186683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).