5-fluoro-2-(1-propan-2-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C17H18FN3O3 — CID 166304908

IUPAC5-fluoro-2-(1-propan-2-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C)n1ccc(C(=O)N2Cc3cccc(F)c3CC2C(=O)O)n1
InChIInChI=1S/C17H18FN3O3/c1-10(2)21-7-6-14(19-21)16(22)20-9-11-4-3-5-13(18)12(11)8-15(20)17(23)24/h3-7,10,15H,8-9H2,1-2H3,(H,23,24)
InChIKeyDYHJCPYMZOYOAB-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.25
Rot. Bonds3

About 5-fluoro-2-(1-propan-2-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

5-fluoro-2-(1-propan-2-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 166304908) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 5-fluoro-2-(1-propan-2-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-2-(1-propan-2-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID166304908
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name5-fluoro-2-(1-propan-2-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C)n1ccc(C(=O)N2Cc3cccc(F)c3CC2C(=O)O)n1
InChIInChI=1S/C17H18FN3O3/c1-10(2)21-7-6-14(19-21)16(22)20-9-11-4-3-5-13(18)12(11)8-15(20)17(23)24/h3-7,10,15H,8-9H2,1-2H3,(H,23,24)
InChIKeyDYHJCPYMZOYOAB-UHFFFAOYSA-N
XLogP2.25
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(1-propan-2-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 5-fluoro-2-(1-propan-2-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 166304908) is 5-fluoro-2-(1-propan-2-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-2-(1-propan-2-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 5-fluoro-2-(1-propan-2-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(C)n1ccc(C(=O)N2Cc3cccc(F)c3CC2C(=O)O)n1.
What is the InChIKey of 5-fluoro-2-(1-propan-2-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is DYHJCPYMZOYOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-10(2)21-7-6-14(19-21)16(22)20-9-11-4-3-5-13(18)12(11)8-15(20)17(23)24/h3-7,10,15H,8-9H2,1-2H3,(H,23,24).
What are the key properties of 5-fluoro-2-(1-propan-2-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
5-fluoro-2-(1-propan-2-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 331.35 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1-propan-2-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 166304908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).