3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one

C20H17ClFN3O — CID 176906943

IUPAC3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
SMILESCn1ncc(Cl)c1CC1c2ccccc2C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H17ClFN3O/c1-24-19(17(21)11-23-24)10-18-15-4-2-3-5-16(15)20(26)25(18)12-13-6-8-14(22)9-7-13/h2-9,11,18H,10,12H2,1H3
InChIKeyZOWJQAHUYIQBNO-UHFFFAOYSA-N
MW369.83 g/mol
LogP4.15
Rot. Bonds4

About 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one

3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one (PubChem CID 176906943) has the molecular formula C20H17ClFN3O and a molecular weight of 369.83 g/mol. Its IUPAC name is 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
PubChem CID176906943
Molecular FormulaC20H17ClFN3O
Molecular Weight369.83 g/mol
Exact Mass369.10
IUPAC Name3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
SMILESCn1ncc(Cl)c1CC1c2ccccc2C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H17ClFN3O/c1-24-19(17(21)11-23-24)10-18-15-4-2-3-5-16(15)20(26)25(18)12-13-6-8-14(22)9-7-13/h2-9,11,18H,10,12H2,1H3
InChIKeyZOWJQAHUYIQBNO-UHFFFAOYSA-N
XLogP4.15
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one (CID 176906943) is 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one is Cn1ncc(Cl)c1CC1c2ccccc2C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one?
The InChIKey is ZOWJQAHUYIQBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O/c1-24-19(17(21)11-23-24)10-18-15-4-2-3-5-16(15)20(26)25(18)12-13-6-8-14(22)9-7-13/h2-9,11,18H,10,12H2,1H3.
What are the key properties of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one?
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one has a molecular weight of 369.83 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 176906943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).