3-fluoro-6-hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-propan-2-ylisoquinolin-1-one

C17H15F4N3O2 — CID 175701706

IUPAC3-fluoro-6-hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-propan-2-ylisoquinolin-1-one
SMILESCc1[nH]nc(C(F)(F)F)c1-n1c(F)c(C(C)C)c2cc(O)ccc2c1=O
InChIInChI=1S/C17H15F4N3O2/c1-7(2)12-11-6-9(25)4-5-10(11)16(26)24(15(12)18)13-8(3)22-23-14(13)17(19,20)21/h4-7,25H,1-3H3,(H,22,23)
InChIKeyCELCPBOPWQUYLT-UHFFFAOYSA-N
MW369.32 g/mol
LogP4.01
Rot. Bonds2

About 3-fluoro-6-hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-propan-2-ylisoquinolin-1-one

3-fluoro-6-hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-propan-2-ylisoquinolin-1-one (PubChem CID 175701706) has the molecular formula C17H15F4N3O2 and a molecular weight of 369.32 g/mol. Its IUPAC name is 3-fluoro-6-hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name3-fluoro-6-hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-propan-2-ylisoquinolin-1-one
PubChem CID175701706
Molecular FormulaC17H15F4N3O2
Molecular Weight369.32 g/mol
Exact Mass369.11
IUPAC Name3-fluoro-6-hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-propan-2-ylisoquinolin-1-one
SMILESCc1[nH]nc(C(F)(F)F)c1-n1c(F)c(C(C)C)c2cc(O)ccc2c1=O
InChIInChI=1S/C17H15F4N3O2/c1-7(2)12-11-6-9(25)4-5-10(11)16(26)24(15(12)18)13-8(3)22-23-14(13)17(19,20)21/h4-7,25H,1-3H3,(H,22,23)
InChIKeyCELCPBOPWQUYLT-UHFFFAOYSA-N
XLogP4.01
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-propan-2-ylisoquinolin-1-one?
The IUPAC name of 3-fluoro-6-hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-propan-2-ylisoquinolin-1-one (CID 175701706) is 3-fluoro-6-hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 3-fluoro-6-hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 3-fluoro-6-hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-propan-2-ylisoquinolin-1-one is Cc1[nH]nc(C(F)(F)F)c1-n1c(F)c(C(C)C)c2cc(O)ccc2c1=O.
What is the InChIKey of 3-fluoro-6-hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-propan-2-ylisoquinolin-1-one?
The InChIKey is CELCPBOPWQUYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N3O2/c1-7(2)12-11-6-9(25)4-5-10(11)16(26)24(15(12)18)13-8(3)22-23-14(13)17(19,20)21/h4-7,25H,1-3H3,(H,22,23).
What are the key properties of 3-fluoro-6-hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-propan-2-ylisoquinolin-1-one?
3-fluoro-6-hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-propan-2-ylisoquinolin-1-one has a molecular weight of 369.32 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 175701706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).