2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C17H19N3O3 — CID 119212538

IUPAC2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCc1cc(C)n(CC(=O)N2CCc3ccccc3C2C(=O)O)n1
InChIInChI=1S/C17H19N3O3/c1-11-9-12(2)20(18-11)10-15(21)19-8-7-13-5-3-4-6-14(13)16(19)17(22)23/h3-6,9,16H,7-8,10H2,1-2H3,(H,22,23)
InChIKeyJUKRKCBICAHOQF-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.71
Rot. Bonds3

About 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 119212538) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID119212538
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCc1cc(C)n(CC(=O)N2CCc3ccccc3C2C(=O)O)n1
InChIInChI=1S/C17H19N3O3/c1-11-9-12(2)20(18-11)10-15(21)19-8-7-13-5-3-4-6-14(13)16(19)17(22)23/h3-6,9,16H,7-8,10H2,1-2H3,(H,22,23)
InChIKeyJUKRKCBICAHOQF-UHFFFAOYSA-N
XLogP1.71
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 75429113
2-[3-(2,4-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212794
2-[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 154865211
2-(2-pyrimidin-5-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 136552852
(2R)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 78922396
2-[3-(2-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212944
(1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 94547374
2-(3-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212837
2-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 126824721
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 120738810
2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212714
(1R)-2-[2-(3-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 129467299

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 119212538) is 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is Cc1cc(C)n(CC(=O)N2CCc3ccccc3C2C(=O)O)n1.
What is the InChIKey of 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is JUKRKCBICAHOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-11-9-12(2)20(18-11)10-15(21)19-8-7-13-5-3-4-6-14(13)16(19)17(22)23/h3-6,9,16H,7-8,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 119212538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).