ethyl 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate

C20H17F3N2O4 — CID 66777147

IUPACethyl 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)nc1OCc1ccccc1
InChIInChI=1S/C20H17F3N2O4/c1-2-27-19(26)17-12-25(15-8-10-16(11-9-15)29-20(21,22)23)24-18(17)28-13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3
InChIKeyFNRJZXIEPSFRHH-UHFFFAOYSA-N
MW406.36 g/mol
LogP4.53
Rot. Bonds7

About ethyl 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate

ethyl 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate (PubChem CID 66777147) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is ethyl 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
PubChem CID66777147
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Nameethyl 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)nc1OCc1ccccc1
InChIInChI=1S/C20H17F3N2O4/c1-2-27-19(26)17-12-25(15-8-10-16(11-9-15)29-20(21,22)23)24-18(17)28-13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3
InChIKeyFNRJZXIEPSFRHH-UHFFFAOYSA-N
XLogP4.53
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate (CID 66777147) is ethyl 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)nc1OCc1ccccc1.
What is the InChIKey of ethyl 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
The InChIKey is FNRJZXIEPSFRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c1-2-27-19(26)17-12-25(15-8-10-16(11-9-15)29-20(21,22)23)24-18(17)28-13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
ethyl 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate has a molecular weight of 406.36 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 66777147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).