4-fluoro-7-hydroxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one

C18H14FN3O2 — CID 90167072

IUPAC4-fluoro-7-hydroxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2c(O)ccc(F)c2CN1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C18H14FN3O2/c19-15-6-7-16(23)17-14(15)11-21(18(17)24)10-12-2-4-13(5-3-12)22-9-1-8-20-22/h1-9,23H,10-11H2
InChIKeyRJDSOIVLBIGEOL-UHFFFAOYSA-N
MW323.33 g/mol
LogP2.87
Rot. Bonds3

About 4-fluoro-7-hydroxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one

4-fluoro-7-hydroxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one (PubChem CID 90167072) has the molecular formula C18H14FN3O2 and a molecular weight of 323.33 g/mol. Its IUPAC name is 4-fluoro-7-hydroxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-fluoro-7-hydroxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
PubChem CID90167072
Molecular FormulaC18H14FN3O2
Molecular Weight323.33 g/mol
Exact Mass323.11
IUPAC Name4-fluoro-7-hydroxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2c(O)ccc(F)c2CN1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C18H14FN3O2/c19-15-6-7-16(23)17-14(15)11-21(18(17)24)10-12-2-4-13(5-3-12)22-9-1-8-20-22/h1-9,23H,10-11H2
InChIKeyRJDSOIVLBIGEOL-UHFFFAOYSA-N
XLogP2.87
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-7-hydroxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 4-fluoro-7-hydroxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one (CID 90167072) is 4-fluoro-7-hydroxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-fluoro-7-hydroxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 4-fluoro-7-hydroxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one is O=C1c2c(O)ccc(F)c2CN1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of 4-fluoro-7-hydroxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is RJDSOIVLBIGEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O2/c19-15-6-7-16(23)17-14(15)11-21(18(17)24)10-12-2-4-13(5-3-12)22-9-1-8-20-22/h1-9,23H,10-11H2.
What are the key properties of 4-fluoro-7-hydroxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
4-fluoro-7-hydroxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 323.33 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-7-hydroxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 90167072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).