[1-(3-chloro-4-fluorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate

C19H12ClF5N2O2 — CID 174610660

IUPAC[1-(3-chloro-4-fluorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate
SMILESO=COC(Cc1cc(-c2cc(F)cc(C(F)(F)F)c2)n[nH]1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H12ClF5N2O2/c20-15-5-10(1-2-16(15)22)18(29-9-28)8-14-7-17(27-26-14)11-3-12(19(23,24)25)6-13(21)4-11/h1-7,9,18H,8H2,(H,26,27)
InChIKeySNKDCDQGTQZYRQ-UHFFFAOYSA-N
MW430.76 g/mol
LogP5.48
Rot. Bonds6

About [1-(3-chloro-4-fluorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate

[1-(3-chloro-4-fluorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate (PubChem CID 174610660) has the molecular formula C19H12ClF5N2O2 and a molecular weight of 430.76 g/mol. Its IUPAC name is [1-(3-chloro-4-fluorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate.

Molecular Properties

Compound Name[1-(3-chloro-4-fluorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate
PubChem CID174610660
Molecular FormulaC19H12ClF5N2O2
Molecular Weight430.76 g/mol
Exact Mass430.05
IUPAC Name[1-(3-chloro-4-fluorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate
SMILESO=COC(Cc1cc(-c2cc(F)cc(C(F)(F)F)c2)n[nH]1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H12ClF5N2O2/c20-15-5-10(1-2-16(15)22)18(29-9-28)8-14-7-17(27-26-14)11-3-12(19(23,24)25)6-13(21)4-11/h1-7,9,18H,8H2,(H,26,27)
InChIKeySNKDCDQGTQZYRQ-UHFFFAOYSA-N
XLogP5.48
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.76
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-fluorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate?
The IUPAC name of [1-(3-chloro-4-fluorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate (CID 174610660) is [1-(3-chloro-4-fluorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate.
What is the SMILES notation for [1-(3-chloro-4-fluorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate?
The canonical SMILES for [1-(3-chloro-4-fluorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate is O=COC(Cc1cc(-c2cc(F)cc(C(F)(F)F)c2)n[nH]1)c1ccc(F)c(Cl)c1.
What is the InChIKey of [1-(3-chloro-4-fluorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate?
The InChIKey is SNKDCDQGTQZYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF5N2O2/c20-15-5-10(1-2-16(15)22)18(29-9-28)8-14-7-17(27-26-14)11-3-12(19(23,24)25)6-13(21)4-11/h1-7,9,18H,8H2,(H,26,27).
What are the key properties of [1-(3-chloro-4-fluorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate?
[1-(3-chloro-4-fluorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate has a molecular weight of 430.76 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-fluorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate is sourced from PubChem (CID 174610660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).