[4-[3-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]phenyl] butanoate

C32H31F3N2O4 — CID 22725531

IUPAC[4-[3-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(-c2nn(-c3ccccc3C(F)(F)F)c(-c3ccc(OC(=O)CCC)cc3)c2CC)cc1
InChIInChI=1S/C32H31F3N2O4/c1-4-9-28(38)40-23-17-13-21(14-18-23)30-25(6-3)31(22-15-19-24(20-16-22)41-29(39)10-5-2)37(36-30)27-12-8-7-11-26(27)32(33,34)35/h7-8,11-20H,4-6,9-10H2,1-3H3
InChIKeyOJYUDSVLDXYQQY-UHFFFAOYSA-N
MW564.60 g/mol
LogP8.20
Rot. Bonds10

About [4-[3-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]phenyl] butanoate

[4-[3-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]phenyl] butanoate (PubChem CID 22725531) has the molecular formula C32H31F3N2O4 and a molecular weight of 564.60 g/mol. Its IUPAC name is [4-[3-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]phenyl] butanoate.

Molecular Properties

Compound Name[4-[3-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]phenyl] butanoate
PubChem CID22725531
Molecular FormulaC32H31F3N2O4
Molecular Weight564.60 g/mol
Exact Mass564.22
IUPAC Name[4-[3-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(-c2nn(-c3ccccc3C(F)(F)F)c(-c3ccc(OC(=O)CCC)cc3)c2CC)cc1
InChIInChI=1S/C32H31F3N2O4/c1-4-9-28(38)40-23-17-13-21(14-18-23)30-25(6-3)31(22-15-19-24(20-16-22)41-29(39)10-5-2)37(36-30)27-12-8-7-11-26(27)32(33,34)35/h7-8,11-20H,4-6,9-10H2,1-3H3
InChIKeyOJYUDSVLDXYQQY-UHFFFAOYSA-N
XLogP8.20
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.60
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]phenyl] butanoate?
The IUPAC name of [4-[3-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]phenyl] butanoate (CID 22725531) is [4-[3-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]phenyl] butanoate.
What is the SMILES notation for [4-[3-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]phenyl] butanoate?
The canonical SMILES for [4-[3-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]phenyl] butanoate is CCCC(=O)Oc1ccc(-c2nn(-c3ccccc3C(F)(F)F)c(-c3ccc(OC(=O)CCC)cc3)c2CC)cc1.
What is the InChIKey of [4-[3-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]phenyl] butanoate?
The InChIKey is OJYUDSVLDXYQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N2O4/c1-4-9-28(38)40-23-17-13-21(14-18-23)30-25(6-3)31(22-15-19-24(20-16-22)41-29(39)10-5-2)37(36-30)27-12-8-7-11-26(27)32(33,34)35/h7-8,11-20H,4-6,9-10H2,1-3H3.
What are the key properties of [4-[3-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]phenyl] butanoate?
[4-[3-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]phenyl] butanoate has a molecular weight of 564.60 g/mol, XLogP of 8.20, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-butanoyloxyphenyl)-4-ethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]phenyl] butanoate is sourced from PubChem (CID 22725531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).