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

C19H13ClF4N2O2 — CID 174610664

IUPAC[1-(3-chlorophenyl)-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)c1cccc(Cl)c1
InChIInChI=1S/C19H13ClF4N2O2/c20-14-3-1-2-11(5-14)18(28-10-27)9-16-8-17(26-25-16)12-4-13(19(22,23)24)7-15(21)6-12/h1-8,10,18H,9H2,(H,25,26)
InChIKeyVKMUHPIGPACSAO-UHFFFAOYSA-N
MW412.77 g/mol
LogP5.34
Rot. Bonds6

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

[1-(3-chlorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate (PubChem CID 174610664) has the molecular formula C19H13ClF4N2O2 and a molecular weight of 412.77 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate
PubChem CID174610664
Molecular FormulaC19H13ClF4N2O2
Molecular Weight412.77 g/mol
Exact Mass412.06
IUPAC Name[1-(3-chlorophenyl)-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)c1cccc(Cl)c1
InChIInChI=1S/C19H13ClF4N2O2/c20-14-3-1-2-11(5-14)18(28-10-27)9-16-8-17(26-25-16)12-4-13(19(22,23)24)7-15(21)6-12/h1-8,10,18H,9H2,(H,25,26)
InChIKeyVKMUHPIGPACSAO-UHFFFAOYSA-N
XLogP5.34
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.77
LogP ≤ 55.34
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-chlorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate?
The IUPAC name of [1-(3-chlorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate (CID 174610664) is [1-(3-chlorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate.
What is the SMILES notation for [1-(3-chlorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate?
The canonical SMILES for [1-(3-chlorophenyl)-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)c1cccc(Cl)c1.
What is the InChIKey of [1-(3-chlorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate?
The InChIKey is VKMUHPIGPACSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF4N2O2/c20-14-3-1-2-11(5-14)18(28-10-27)9-16-8-17(26-25-16)12-4-13(19(22,23)24)7-15(21)6-12/h1-8,10,18H,9H2,(H,25,26).
What are the key properties of [1-(3-chlorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate?
[1-(3-chlorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate has a molecular weight of 412.77 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate is sourced from PubChem (CID 174610664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).