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

C18H13ClF4IN5O — CID 86723021

IUPAC3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one
SMILESCc1c(Cl)c(C(F)(F)F)nn1C1CCN(c2cnn(-c3ccc(F)cc3)c2I)C1=O
InChIInChI=1S/C18H13ClF4IN5O/c1-9-14(19)15(18(21,22)23)26-28(9)12-6-7-27(17(12)30)13-8-25-29(16(13)24)11-4-2-10(20)3-5-11/h2-5,8,12H,6-7H2,1H3
InChIKeyDTSFZNGVABFBOJ-UHFFFAOYSA-N
MW553.69 g/mol
LogP4.77
Rot. Bonds3

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

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one (PubChem CID 86723021) has the molecular formula C18H13ClF4IN5O and a molecular weight of 553.69 g/mol. Its IUPAC name is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one
PubChem CID86723021
Molecular FormulaC18H13ClF4IN5O
Molecular Weight553.69 g/mol
Exact Mass552.98
IUPAC Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one
SMILESCc1c(Cl)c(C(F)(F)F)nn1C1CCN(c2cnn(-c3ccc(F)cc3)c2I)C1=O
InChIInChI=1S/C18H13ClF4IN5O/c1-9-14(19)15(18(21,22)23)26-28(9)12-6-7-27(17(12)30)13-8-25-29(16(13)24)11-4-2-10(20)3-5-11/h2-5,8,12H,6-7H2,1H3
InChIKeyDTSFZNGVABFBOJ-UHFFFAOYSA-N
XLogP4.77
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 54.77
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-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one?
The IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one (CID 86723021) is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one?
The canonical SMILES for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one is Cc1c(Cl)c(C(F)(F)F)nn1C1CCN(c2cnn(-c3ccc(F)cc3)c2I)C1=O.
What is the InChIKey of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one?
The InChIKey is DTSFZNGVABFBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF4IN5O/c1-9-14(19)15(18(21,22)23)26-28(9)12-6-7-27(17(12)30)13-8-25-29(16(13)24)11-4-2-10(20)3-5-11/h2-5,8,12H,6-7H2,1H3.
What are the key properties of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one?
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one has a molecular weight of 553.69 g/mol, XLogP of 4.77, 3 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-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 86723021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).