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

C19H13ClF4N2O3 — CID 174610667

IUPAC[1-(3-chloro-4-fluorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate
SMILESO=COC(Cc1cc(-c2cccc(OC(F)(F)F)c2)n[nH]1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H13ClF4N2O3/c20-15-7-12(4-5-16(15)21)18(28-10-27)9-13-8-17(26-25-13)11-2-1-3-14(6-11)29-19(22,23)24/h1-8,10,18H,9H2,(H,25,26)
InChIKeyOJHOMHPFUVVCKS-UHFFFAOYSA-N
MW428.77 g/mol
LogP5.22
Rot. Bonds7

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

[1-(3-chloro-4-fluorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate (PubChem CID 174610667) has the molecular formula C19H13ClF4N2O3 and a molecular weight of 428.77 g/mol. Its IUPAC name is [1-(3-chloro-4-fluorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate.

Molecular Properties

Compound Name[1-(3-chloro-4-fluorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate
PubChem CID174610667
Molecular FormulaC19H13ClF4N2O3
Molecular Weight428.77 g/mol
Exact Mass428.06
IUPAC Name[1-(3-chloro-4-fluorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate
SMILESO=COC(Cc1cc(-c2cccc(OC(F)(F)F)c2)n[nH]1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H13ClF4N2O3/c20-15-7-12(4-5-16(15)21)18(28-10-27)9-13-8-17(26-25-13)11-2-1-3-14(6-11)29-19(22,23)24/h1-8,10,18H,9H2,(H,25,26)
InChIKeyOJHOMHPFUVVCKS-UHFFFAOYSA-N
XLogP5.22
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.77
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate?
The IUPAC name of [1-(3-chloro-4-fluorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate (CID 174610667) is [1-(3-chloro-4-fluorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate.
What is the SMILES notation for [1-(3-chloro-4-fluorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate?
The canonical SMILES for [1-(3-chloro-4-fluorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate is O=COC(Cc1cc(-c2cccc(OC(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-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate?
The InChIKey is OJHOMHPFUVVCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF4N2O3/c20-15-7-12(4-5-16(15)21)18(28-10-27)9-13-8-17(26-25-13)11-2-1-3-14(6-11)29-19(22,23)24/h1-8,10,18H,9H2,(H,25,26).
What are the key properties of [1-(3-chloro-4-fluorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate?
[1-(3-chloro-4-fluorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate has a molecular weight of 428.77 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-fluorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate is sourced from PubChem (CID 174610667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).