[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[3-(trifluoromethoxy)phenyl]methanone

C24H14Cl3F3N2O2 — CID 25003054

IUPAC[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESCc1c(C(=O)c2cccc(OC(F)(F)F)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H14Cl3F3N2O2/c1-13-21(23(33)15-3-2-4-18(11-15)34-24(28,29)30)31-32(20-10-9-17(26)12-19(20)27)22(13)14-5-7-16(25)8-6-14/h2-12H,1H3
InChIKeyHXPUJIGUSXASCW-UHFFFAOYSA-N
MW525.74 g/mol
LogP7.94
Rot. Bonds5

About [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[3-(trifluoromethoxy)phenyl]methanone

[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[3-(trifluoromethoxy)phenyl]methanone (PubChem CID 25003054) has the molecular formula C24H14Cl3F3N2O2 and a molecular weight of 525.74 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[3-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[3-(trifluoromethoxy)phenyl]methanone
PubChem CID25003054
Molecular FormulaC24H14Cl3F3N2O2
Molecular Weight525.74 g/mol
Exact Mass524.01
IUPAC Name[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESCc1c(C(=O)c2cccc(OC(F)(F)F)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H14Cl3F3N2O2/c1-13-21(23(33)15-3-2-4-18(11-15)34-24(28,29)30)31-32(20-10-9-17(26)12-19(20)27)22(13)14-5-7-16(25)8-6-14/h2-12H,1H3
InChIKeyHXPUJIGUSXASCW-UHFFFAOYSA-N
XLogP7.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.74
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[3-(trifluoromethoxy)phenyl]methanone (CID 25003054) is [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[3-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[3-(trifluoromethoxy)phenyl]methanone is Cc1c(C(=O)c2cccc(OC(F)(F)F)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The InChIKey is HXPUJIGUSXASCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl3F3N2O2/c1-13-21(23(33)15-3-2-4-18(11-15)34-24(28,29)30)31-32(20-10-9-17(26)12-19(20)27)22(13)14-5-7-16(25)8-6-14/h2-12H,1H3.
What are the key properties of [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[3-(trifluoromethoxy)phenyl]methanone?
[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[3-(trifluoromethoxy)phenyl]methanone has a molecular weight of 525.74 g/mol, XLogP of 7.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[3-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 25003054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).