3-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one

C20H20ClFIN5O — CID 86723038

IUPAC3-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one
SMILESCc1c(Cl)c(I)nn1C1CCN(c2cnn(-c3ccc(F)cc3)c2C(C)C)C1=O
InChIInChI=1S/C20H20ClFIN5O/c1-11(2)18-16(10-24-28(18)14-6-4-13(22)5-7-14)26-9-8-15(20(26)29)27-12(3)17(21)19(23)25-27/h4-7,10-11,15H,8-9H2,1-3H3
InChIKeyNPFDGPWUYILHTQ-UHFFFAOYSA-N
MW527.77 g/mol
LogP4.88
Rot. Bonds4

About 3-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one

3-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one (PubChem CID 86723038) has the molecular formula C20H20ClFIN5O and a molecular weight of 527.77 g/mol. Its IUPAC name is 3-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one
PubChem CID86723038
Molecular FormulaC20H20ClFIN5O
Molecular Weight527.77 g/mol
Exact Mass527.04
IUPAC Name3-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one
SMILESCc1c(Cl)c(I)nn1C1CCN(c2cnn(-c3ccc(F)cc3)c2C(C)C)C1=O
InChIInChI=1S/C20H20ClFIN5O/c1-11(2)18-16(10-24-28(18)14-6-4-13(22)5-7-14)26-9-8-15(20(26)29)27-12(3)17(21)19(23)25-27/h4-7,10-11,15H,8-9H2,1-3H3
InChIKeyNPFDGPWUYILHTQ-UHFFFAOYSA-N
XLogP4.88
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.77
LogP ≤ 54.88
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-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one?
The IUPAC name of 3-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one (CID 86723038) is 3-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one?
The canonical SMILES for 3-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one is Cc1c(Cl)c(I)nn1C1CCN(c2cnn(-c3ccc(F)cc3)c2C(C)C)C1=O.
What is the InChIKey of 3-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one?
The InChIKey is NPFDGPWUYILHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFIN5O/c1-11(2)18-16(10-24-28(18)14-6-4-13(22)5-7-14)26-9-8-15(20(26)29)27-12(3)17(21)19(23)25-27/h4-7,10-11,15H,8-9H2,1-3H3.
What are the key properties of 3-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one?
3-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one has a molecular weight of 527.77 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 86723038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).