ethyl 3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoate

C16H17F3N2O2 — CID 69282485

IUPACethyl 3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoate
SMILESCCOC(=O)CCc1cc(-c2ccc(C(F)(F)F)cc2)nn1C
InChIInChI=1S/C16H17F3N2O2/c1-3-23-15(22)9-8-13-10-14(20-21(13)2)11-4-6-12(7-5-11)16(17,18)19/h4-7,10H,3,8-9H2,1-2H3
InChIKeyMMQPCJRUWVQVCW-UHFFFAOYSA-N
MW326.32 g/mol
LogP3.60
Rot. Bonds5

About ethyl 3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoate

ethyl 3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoate (PubChem CID 69282485) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is ethyl 3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoate
PubChem CID69282485
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Nameethyl 3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoate
SMILESCCOC(=O)CCc1cc(-c2ccc(C(F)(F)F)cc2)nn1C
InChIInChI=1S/C16H17F3N2O2/c1-3-23-15(22)9-8-13-10-14(20-21(13)2)11-4-6-12(7-5-11)16(17,18)19/h4-7,10H,3,8-9H2,1-2H3
InChIKeyMMQPCJRUWVQVCW-UHFFFAOYSA-N
XLogP3.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoate?
The IUPAC name of ethyl 3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoate (CID 69282485) is ethyl 3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoate is CCOC(=O)CCc1cc(-c2ccc(C(F)(F)F)cc2)nn1C.
What is the InChIKey of ethyl 3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoate?
The InChIKey is MMQPCJRUWVQVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-3-23-15(22)9-8-13-10-14(20-21(13)2)11-4-6-12(7-5-11)16(17,18)19/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoate?
ethyl 3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoate has a molecular weight of 326.32 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoate is sourced from PubChem (CID 69282485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).