ethyl (2R)-2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate

C13H19F3N2O2 — CID 168907655

IUPACethyl (2R)-2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate
SMILESCCOC(=O)[C@H](C)Cc1cc(C(F)(F)F)nn1C(C)C
InChIInChI=1S/C13H19F3N2O2/c1-5-20-12(19)9(4)6-10-7-11(13(14,15)16)17-18(10)8(2)3/h7-9H,5-6H2,1-4H3/t9-/m1/s1
InChIKeyXOQCCROHTBYKRZ-SECBINFHSA-N
MW292.30 g/mol
LogP3.22
Rot. Bonds5

About ethyl (2R)-2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate

ethyl (2R)-2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate (PubChem CID 168907655) has the molecular formula C13H19F3N2O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is ethyl (2R)-2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate
PubChem CID168907655
Molecular FormulaC13H19F3N2O2
Molecular Weight292.30 g/mol
Exact Mass292.14
IUPAC Nameethyl (2R)-2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate
SMILESCCOC(=O)[C@H](C)Cc1cc(C(F)(F)F)nn1C(C)C
InChIInChI=1S/C13H19F3N2O2/c1-5-20-12(19)9(4)6-10-7-11(13(14,15)16)17-18(10)8(2)3/h7-9H,5-6H2,1-4H3/t9-/m1/s1
InChIKeyXOQCCROHTBYKRZ-SECBINFHSA-N
XLogP3.22
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate?
The IUPAC name of ethyl (2R)-2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate (CID 168907655) is ethyl (2R)-2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate.
What is the SMILES notation for ethyl (2R)-2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate?
The canonical SMILES for ethyl (2R)-2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate is CCOC(=O)[C@H](C)Cc1cc(C(F)(F)F)nn1C(C)C.
What is the InChIKey of ethyl (2R)-2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate?
The InChIKey is XOQCCROHTBYKRZ-SECBINFHSA-N. The full InChI is InChI=1S/C13H19F3N2O2/c1-5-20-12(19)9(4)6-10-7-11(13(14,15)16)17-18(10)8(2)3/h7-9H,5-6H2,1-4H3/t9-/m1/s1.
What are the key properties of ethyl (2R)-2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate?
ethyl (2R)-2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate has a molecular weight of 292.30 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate is sourced from PubChem (CID 168907655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).