ethyl 2-[5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate

C19H21F3N2O5 — CID 11395869

IUPACethyl 2-[5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)cc1-c1ccc(OC)c(O[C@H]2CCCO2)c1
InChIInChI=1S/C19H21F3N2O5/c1-3-27-17(25)11-24-13(10-16(23-24)19(20,21)22)12-6-7-14(26-2)15(9-12)29-18-5-4-8-28-18/h6-7,9-10,18H,3-5,8,11H2,1-2H3/t18-/m0/s1
InChIKeySNVWMMSGPHFUNK-SFHVURJKSA-N
MW414.38 g/mol
LogP3.66
Rot. Bonds7

About ethyl 2-[5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate

ethyl 2-[5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 11395869) has the molecular formula C19H21F3N2O5 and a molecular weight of 414.38 g/mol. Its IUPAC name is ethyl 2-[5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID11395869
Molecular FormulaC19H21F3N2O5
Molecular Weight414.38 g/mol
Exact Mass414.14
IUPAC Nameethyl 2-[5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)cc1-c1ccc(OC)c(O[C@H]2CCCO2)c1
InChIInChI=1S/C19H21F3N2O5/c1-3-27-17(25)11-24-13(10-16(23-24)19(20,21)22)12-6-7-14(26-2)15(9-12)29-18-5-4-8-28-18/h6-7,9-10,18H,3-5,8,11H2,1-2H3/t18-/m0/s1
InChIKeySNVWMMSGPHFUNK-SFHVURJKSA-N
XLogP3.66
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 11395869) is ethyl 2-[5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(C(F)(F)F)cc1-c1ccc(OC)c(O[C@H]2CCCO2)c1.
What is the InChIKey of ethyl 2-[5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is SNVWMMSGPHFUNK-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21F3N2O5/c1-3-27-17(25)11-24-13(10-16(23-24)19(20,21)22)12-6-7-14(26-2)15(9-12)29-18-5-4-8-28-18/h6-7,9-10,18H,3-5,8,11H2,1-2H3/t18-/m0/s1.
What are the key properties of ethyl 2-[5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate?
ethyl 2-[5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 414.38 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 11395869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).