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

C19H14ClF3N2O3 — CID 174610662

IUPAC[1-(3-chlorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate
SMILESO=COC(Cc1cc(-c2cccc(OC(F)(F)F)c2)n[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C19H14ClF3N2O3/c20-14-5-1-4-13(7-14)18(27-11-26)10-15-9-17(25-24-15)12-3-2-6-16(8-12)28-19(21,22)23/h1-9,11,18H,10H2,(H,24,25)
InChIKeyAUQSDYSWVDZCPW-UHFFFAOYSA-N
MW410.78 g/mol
LogP5.09
Rot. Bonds7

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

[1-(3-chlorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate (PubChem CID 174610662) has the molecular formula C19H14ClF3N2O3 and a molecular weight of 410.78 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate
PubChem CID174610662
Molecular FormulaC19H14ClF3N2O3
Molecular Weight410.78 g/mol
Exact Mass410.06
IUPAC Name[1-(3-chlorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate
SMILESO=COC(Cc1cc(-c2cccc(OC(F)(F)F)c2)n[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C19H14ClF3N2O3/c20-14-5-1-4-13(7-14)18(27-11-26)10-15-9-17(25-24-15)12-3-2-6-16(8-12)28-19(21,22)23/h1-9,11,18H,10H2,(H,24,25)
InChIKeyAUQSDYSWVDZCPW-UHFFFAOYSA-N
XLogP5.09
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.78
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-(2-chlorophenyl)-1H-pyrazol-3-yl)-4-methoxyphenol
CID 781243
4-chloro-2-(5-(2-methoxyphenyl)-1H-pyrazol-3-yl)phenol
CID 662360
2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-4-methoxyphenol
CID 697703
2-[3-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-methoxyphenol
CID 155529438
5-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-pyrazole
CID 44546904
5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1H-pyrazole
CID 46888076
3-[4-(4-chlorophenyl)phenyl]-5-(2,5-dimethoxyphenyl)-1H-pyrazole
CID 166633165
5-chloro-3-(4-methoxyphenyl)-4-(2,4,6-trifluorophenyl)-1H-pyrazole
CID 66880692
3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole
CID 142469501
4-chloro-2-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]phenol
CID 776031
3,5-bis[4-(difluoromethoxy)phenyl]-1H-pyrazole
CID 19587663
5-(2,4-difluorophenyl)-3-(3-methoxyphenyl)-1H-pyrazole
CID 44546903

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate?
The IUPAC name of [1-(3-chlorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate (CID 174610662) is [1-(3-chlorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate.
What is the SMILES notation for [1-(3-chlorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate?
The canonical SMILES for [1-(3-chlorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate is O=COC(Cc1cc(-c2cccc(OC(F)(F)F)c2)n[nH]1)c1cccc(Cl)c1.
What is the InChIKey of [1-(3-chlorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate?
The InChIKey is AUQSDYSWVDZCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O3/c20-14-5-1-4-13(7-14)18(27-11-26)10-15-9-17(25-24-15)12-3-2-6-16(8-12)28-19(21,22)23/h1-9,11,18H,10H2,(H,24,25).
What are the key properties of [1-(3-chlorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate?
[1-(3-chlorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate has a molecular weight of 410.78 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]ethyl] formate is sourced from PubChem (CID 174610662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).