3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one

C20H18ClF4IN4O — CID 158355967

IUPAC3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one
SMILESCCCC(C(=O)Cc1cnn(-c2cccc(F)c2)c1I)n1nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C20H18ClF4IN4O/c1-3-5-15(29-11(2)17(21)18(28-29)20(23,24)25)16(31)8-12-10-27-30(19(12)26)14-7-4-6-13(22)9-14/h4,6-7,9-10,15H,3,5,8H2,1-2H3
InChIKeySDEUVMKOGKXIOL-UHFFFAOYSA-N
MW568.74 g/mol
LogP5.95
Rot. Bonds7

About 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one (PubChem CID 158355967) has the molecular formula C20H18ClF4IN4O and a molecular weight of 568.74 g/mol. Its IUPAC name is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one.

Molecular Properties

Compound Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one
PubChem CID158355967
Molecular FormulaC20H18ClF4IN4O
Molecular Weight568.74 g/mol
Exact Mass568.01
IUPAC Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one
SMILESCCCC(C(=O)Cc1cnn(-c2cccc(F)c2)c1I)n1nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C20H18ClF4IN4O/c1-3-5-15(29-11(2)17(21)18(28-29)20(23,24)25)16(31)8-12-10-27-30(19(12)26)14-7-4-6-13(22)9-14/h4,6-7,9-10,15H,3,5,8H2,1-2H3
InChIKeySDEUVMKOGKXIOL-UHFFFAOYSA-N
XLogP5.95
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.74
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one?
The IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one (CID 158355967) is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one.
What is the SMILES notation for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one?
The canonical SMILES for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one is CCCC(C(=O)Cc1cnn(-c2cccc(F)c2)c1I)n1nc(C(F)(F)F)c(Cl)c1C.
What is the InChIKey of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one?
The InChIKey is SDEUVMKOGKXIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF4IN4O/c1-3-5-15(29-11(2)17(21)18(28-29)20(23,24)25)16(31)8-12-10-27-30(19(12)26)14-7-4-6-13(22)9-14/h4,6-7,9-10,15H,3,5,8H2,1-2H3.
What are the key properties of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one?
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one has a molecular weight of 568.74 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(3-fluorophenyl)-5-iodopyrazol-4-yl]hexan-2-one is sourced from PubChem (CID 158355967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).