[1-[(3,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl] 4-(trifluoromethoxy)benzoate

C24H15Cl2F3N2O3 — CID 22769254

IUPAC[1-[(3,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl] 4-(trifluoromethoxy)benzoate
SMILESO=C(Oc1cc(-c2ccccc2)nn1Cc1ccc(Cl)c(Cl)c1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H15Cl2F3N2O3/c25-19-11-6-15(12-20(19)26)14-31-22(13-21(30-31)16-4-2-1-3-5-16)33-23(32)17-7-9-18(10-8-17)34-24(27,28)29/h1-13H,14H2
InChIKeyOORBLLIEGTUBKB-UHFFFAOYSA-N
MW507.30 g/mol
LogP7.02
Rot. Bonds6

About [1-[(3,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl] 4-(trifluoromethoxy)benzoate

[1-[(3,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl] 4-(trifluoromethoxy)benzoate (PubChem CID 22769254) has the molecular formula C24H15Cl2F3N2O3 and a molecular weight of 507.30 g/mol. Its IUPAC name is [1-[(3,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[1-[(3,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl] 4-(trifluoromethoxy)benzoate
PubChem CID22769254
Molecular FormulaC24H15Cl2F3N2O3
Molecular Weight507.30 g/mol
Exact Mass506.04
IUPAC Name[1-[(3,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl] 4-(trifluoromethoxy)benzoate
SMILESO=C(Oc1cc(-c2ccccc2)nn1Cc1ccc(Cl)c(Cl)c1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H15Cl2F3N2O3/c25-19-11-6-15(12-20(19)26)14-31-22(13-21(30-31)16-4-2-1-3-5-16)33-23(32)17-7-9-18(10-8-17)34-24(27,28)29/h1-13H,14H2
InChIKeyOORBLLIEGTUBKB-UHFFFAOYSA-N
XLogP7.02
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.30
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [1-[(3,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl] 4-(trifluoromethoxy)benzoate (CID 22769254) is [1-[(3,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [1-[(3,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [1-[(3,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl] 4-(trifluoromethoxy)benzoate is O=C(Oc1cc(-c2ccccc2)nn1Cc1ccc(Cl)c(Cl)c1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [1-[(3,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl] 4-(trifluoromethoxy)benzoate?
The InChIKey is OORBLLIEGTUBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2F3N2O3/c25-19-11-6-15(12-20(19)26)14-31-22(13-21(30-31)16-4-2-1-3-5-16)33-23(32)17-7-9-18(10-8-17)34-24(27,28)29/h1-13H,14H2.
What are the key properties of [1-[(3,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl] 4-(trifluoromethoxy)benzoate?
[1-[(3,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl] 4-(trifluoromethoxy)benzoate has a molecular weight of 507.30 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 22769254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).