[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-(1-acetyloxypentyl)benzoate

C24H22ClF3N2O4 — CID 122186523

IUPAC[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-(1-acetyloxypentyl)benzoate
SMILESCCCCC(OC(C)=O)c1ccccc1C(=O)Oc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIInChI=1S/C24H22ClF3N2O4/c1-3-4-12-20(33-15(2)31)18-10-5-6-11-19(18)23(32)34-22-14-21(24(26,27)28)29-30(22)17-9-7-8-16(25)13-17/h5-11,13-14,20H,3-4,12H2,1-2H3
InChIKeyBQJCKVCAFAWGJX-UHFFFAOYSA-N
MW494.90 g/mol
LogP6.56
Rot. Bonds8

About [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-(1-acetyloxypentyl)benzoate

[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-(1-acetyloxypentyl)benzoate (PubChem CID 122186523) has the molecular formula C24H22ClF3N2O4 and a molecular weight of 494.90 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-(1-acetyloxypentyl)benzoate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-(1-acetyloxypentyl)benzoate
PubChem CID122186523
Molecular FormulaC24H22ClF3N2O4
Molecular Weight494.90 g/mol
Exact Mass494.12
IUPAC Name[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-(1-acetyloxypentyl)benzoate
SMILESCCCCC(OC(C)=O)c1ccccc1C(=O)Oc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIInChI=1S/C24H22ClF3N2O4/c1-3-4-12-20(33-15(2)31)18-10-5-6-11-19(18)23(32)34-22-14-21(24(26,27)28)29-30(22)17-9-7-8-16(25)13-17/h5-11,13-14,20H,3-4,12H2,1-2H3
InChIKeyBQJCKVCAFAWGJX-UHFFFAOYSA-N
XLogP6.56
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.90
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-(1-acetyloxypentyl)benzoate?
The IUPAC name of [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-(1-acetyloxypentyl)benzoate (CID 122186523) is [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-(1-acetyloxypentyl)benzoate.
What is the SMILES notation for [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-(1-acetyloxypentyl)benzoate?
The canonical SMILES for [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-(1-acetyloxypentyl)benzoate is CCCCC(OC(C)=O)c1ccccc1C(=O)Oc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1.
What is the InChIKey of [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-(1-acetyloxypentyl)benzoate?
The InChIKey is BQJCKVCAFAWGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N2O4/c1-3-4-12-20(33-15(2)31)18-10-5-6-11-19(18)23(32)34-22-14-21(24(26,27)28)29-30(22)17-9-7-8-16(25)13-17/h5-11,13-14,20H,3-4,12H2,1-2H3.
What are the key properties of [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-(1-acetyloxypentyl)benzoate?
[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-(1-acetyloxypentyl)benzoate has a molecular weight of 494.90 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-(1-acetyloxypentyl)benzoate is sourced from PubChem (CID 122186523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).