2-(3-chloro-5-methyl-1H-pyrazol-4-yl)-7-fluoro-6-hydroxy-4-propan-2-ylisoquinolin-1-one

C16H15ClFN3O2 — CID 163231908

IUPAC2-(3-chloro-5-methyl-1H-pyrazol-4-yl)-7-fluoro-6-hydroxy-4-propan-2-ylisoquinolin-1-one
SMILESCc1[nH]nc(Cl)c1-n1cc(C(C)C)c2cc(O)c(F)cc2c1=O
InChIInChI=1S/C16H15ClFN3O2/c1-7(2)11-6-21(14-8(3)19-20-15(14)17)16(23)10-4-12(18)13(22)5-9(10)11/h4-7,22H,1-3H3,(H,19,20)
InChIKeyDYUADPVCDLUSIS-UHFFFAOYSA-N
MW335.77 g/mol
LogP3.64
Rot. Bonds2

About 2-(3-chloro-5-methyl-1H-pyrazol-4-yl)-7-fluoro-6-hydroxy-4-propan-2-ylisoquinolin-1-one

2-(3-chloro-5-methyl-1H-pyrazol-4-yl)-7-fluoro-6-hydroxy-4-propan-2-ylisoquinolin-1-one (PubChem CID 163231908) has the molecular formula C16H15ClFN3O2 and a molecular weight of 335.77 g/mol. Its IUPAC name is 2-(3-chloro-5-methyl-1H-pyrazol-4-yl)-7-fluoro-6-hydroxy-4-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name2-(3-chloro-5-methyl-1H-pyrazol-4-yl)-7-fluoro-6-hydroxy-4-propan-2-ylisoquinolin-1-one
PubChem CID163231908
Molecular FormulaC16H15ClFN3O2
Molecular Weight335.77 g/mol
Exact Mass335.08
IUPAC Name2-(3-chloro-5-methyl-1H-pyrazol-4-yl)-7-fluoro-6-hydroxy-4-propan-2-ylisoquinolin-1-one
SMILESCc1[nH]nc(Cl)c1-n1cc(C(C)C)c2cc(O)c(F)cc2c1=O
InChIInChI=1S/C16H15ClFN3O2/c1-7(2)11-6-21(14-8(3)19-20-15(14)17)16(23)10-4-12(18)13(22)5-9(10)11/h4-7,22H,1-3H3,(H,19,20)
InChIKeyDYUADPVCDLUSIS-UHFFFAOYSA-N
XLogP3.64
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-methyl-1H-pyrazol-4-yl)-7-fluoro-6-hydroxy-4-propan-2-ylisoquinolin-1-one?
The IUPAC name of 2-(3-chloro-5-methyl-1H-pyrazol-4-yl)-7-fluoro-6-hydroxy-4-propan-2-ylisoquinolin-1-one (CID 163231908) is 2-(3-chloro-5-methyl-1H-pyrazol-4-yl)-7-fluoro-6-hydroxy-4-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 2-(3-chloro-5-methyl-1H-pyrazol-4-yl)-7-fluoro-6-hydroxy-4-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 2-(3-chloro-5-methyl-1H-pyrazol-4-yl)-7-fluoro-6-hydroxy-4-propan-2-ylisoquinolin-1-one is Cc1[nH]nc(Cl)c1-n1cc(C(C)C)c2cc(O)c(F)cc2c1=O.
What is the InChIKey of 2-(3-chloro-5-methyl-1H-pyrazol-4-yl)-7-fluoro-6-hydroxy-4-propan-2-ylisoquinolin-1-one?
The InChIKey is DYUADPVCDLUSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O2/c1-7(2)11-6-21(14-8(3)19-20-15(14)17)16(23)10-4-12(18)13(22)5-9(10)11/h4-7,22H,1-3H3,(H,19,20).
What are the key properties of 2-(3-chloro-5-methyl-1H-pyrazol-4-yl)-7-fluoro-6-hydroxy-4-propan-2-ylisoquinolin-1-one?
2-(3-chloro-5-methyl-1H-pyrazol-4-yl)-7-fluoro-6-hydroxy-4-propan-2-ylisoquinolin-1-one has a molecular weight of 335.77 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-methyl-1H-pyrazol-4-yl)-7-fluoro-6-hydroxy-4-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 163231908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).