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

C19H14ClF3N2O2 — CID 174717787

IUPAC[1-(3-chlorophenyl)-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate
SMILESO=COC(Cc1cc(-c2ccc(C(F)(F)F)cc2)n[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C19H14ClF3N2O2/c20-15-3-1-2-13(8-15)18(27-11-26)10-16-9-17(25-24-16)12-4-6-14(7-5-12)19(21,22)23/h1-9,11,18H,10H2,(H,24,25)
InChIKeyOQWFPPHPADTVIH-UHFFFAOYSA-N
MW394.78 g/mol
LogP5.21
Rot. Bonds6

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

[1-(3-chlorophenyl)-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate (PubChem CID 174717787) has the molecular formula C19H14ClF3N2O2 and a molecular weight of 394.78 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate
PubChem CID174717787
Molecular FormulaC19H14ClF3N2O2
Molecular Weight394.78 g/mol
Exact Mass394.07
IUPAC Name[1-(3-chlorophenyl)-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate
SMILESO=COC(Cc1cc(-c2ccc(C(F)(F)F)cc2)n[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C19H14ClF3N2O2/c20-15-3-1-2-13(8-15)18(27-11-26)10-16-9-17(25-24-16)12-4-6-14(7-5-12)19(21,22)23/h1-9,11,18H,10H2,(H,24,25)
InChIKeyOQWFPPHPADTVIH-UHFFFAOYSA-N
XLogP5.21
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.78
LogP ≤ 55.21
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-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate?
The IUPAC name of [1-(3-chlorophenyl)-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate (CID 174717787) is [1-(3-chlorophenyl)-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate.
What is the SMILES notation for [1-(3-chlorophenyl)-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate?
The canonical SMILES for [1-(3-chlorophenyl)-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate is O=COC(Cc1cc(-c2ccc(C(F)(F)F)cc2)n[nH]1)c1cccc(Cl)c1.
What is the InChIKey of [1-(3-chlorophenyl)-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate?
The InChIKey is OQWFPPHPADTVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O2/c20-15-3-1-2-13(8-15)18(27-11-26)10-16-9-17(25-24-16)12-4-6-14(7-5-12)19(21,22)23/h1-9,11,18H,10H2,(H,24,25).
What are the key properties of [1-(3-chlorophenyl)-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate?
[1-(3-chlorophenyl)-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate has a molecular weight of 394.78 g/mol, XLogP of 5.21, 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-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate is sourced from PubChem (CID 174717787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).