2-[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione

C18H11ClFN3O2 — CID 142754077

IUPAC2-[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione
SMILESCn1nc(-c2ccc(F)cc2)c(Cl)c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H11ClFN3O2/c1-22-16(14(19)15(21-22)10-6-8-11(20)9-7-10)23-17(24)12-4-2-3-5-13(12)18(23)25/h2-9H,1H3
InChIKeyRZWDQEIGAPPYJP-UHFFFAOYSA-N
MW355.76 g/mol
LogP3.68
Rot. Bonds2

About 2-[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione

2-[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione (PubChem CID 142754077) has the molecular formula C18H11ClFN3O2 and a molecular weight of 355.76 g/mol. Its IUPAC name is 2-[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione
PubChem CID142754077
Molecular FormulaC18H11ClFN3O2
Molecular Weight355.76 g/mol
Exact Mass355.05
IUPAC Name2-[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione
SMILESCn1nc(-c2ccc(F)cc2)c(Cl)c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H11ClFN3O2/c1-22-16(14(19)15(21-22)10-6-8-11(20)9-7-10)23-17(24)12-4-2-3-5-13(12)18(23)25/h2-9H,1H3
InChIKeyRZWDQEIGAPPYJP-UHFFFAOYSA-N
XLogP3.68
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.76
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione (CID 142754077) is 2-[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione is Cn1nc(-c2ccc(F)cc2)c(Cl)c1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione?
The InChIKey is RZWDQEIGAPPYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3O2/c1-22-16(14(19)15(21-22)10-6-8-11(20)9-7-10)23-17(24)12-4-2-3-5-13(12)18(23)25/h2-9H,1H3.
What are the key properties of 2-[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione?
2-[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione has a molecular weight of 355.76 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 142754077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).