2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid

C18H18FN3O3 — CID 89477251

IUPAC2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
SMILESCc1n[nH]c(C)c1C(C)n1c(C)c(C(=O)O)c2cccc(F)c2c1=O
InChIInChI=1S/C18H18FN3O3/c1-8-14(9(2)21-20-8)10(3)22-11(4)15(18(24)25)12-6-5-7-13(19)16(12)17(22)23/h5-7,10H,1-4H3,(H,20,21)(H,24,25)
InChIKeyBSSCVXGBGQPCJV-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.10
Rot. Bonds3

About 2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid

2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid (PubChem CID 89477251) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
PubChem CID89477251
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
SMILESCc1n[nH]c(C)c1C(C)n1c(C)c(C(=O)O)c2cccc(F)c2c1=O
InChIInChI=1S/C18H18FN3O3/c1-8-14(9(2)21-20-8)10(3)22-11(4)15(18(24)25)12-6-5-7-13(19)16(12)17(22)23/h5-7,10H,1-4H3,(H,20,21)(H,24,25)
InChIKeyBSSCVXGBGQPCJV-UHFFFAOYSA-N
XLogP3.10
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid?
The IUPAC name of 2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid (CID 89477251) is 2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid is Cc1n[nH]c(C)c1C(C)n1c(C)c(C(=O)O)c2cccc(F)c2c1=O.
What is the InChIKey of 2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid?
The InChIKey is BSSCVXGBGQPCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-8-14(9(2)21-20-8)10(3)22-11(4)15(18(24)25)12-6-5-7-13(19)16(12)17(22)23/h5-7,10H,1-4H3,(H,20,21)(H,24,25).
What are the key properties of 2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid?
2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid has a molecular weight of 343.36 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid is sourced from PubChem (CID 89477251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).