2-(2-pyrazol-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C15H15N3O3 — CID 43211238

IUPAC2-(2-pyrazol-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)Cn1cccn1
InChIInChI=1S/C15H15N3O3/c19-14(10-17-7-3-6-16-17)18-9-12-5-2-1-4-11(12)8-13(18)15(20)21/h1-7,13H,8-10H2,(H,20,21)
InChIKeyRRUSDFYHJNTTIN-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.92
Rot. Bonds3

About 2-(2-pyrazol-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(2-pyrazol-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 43211238) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-(2-pyrazol-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-pyrazol-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID43211238
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name2-(2-pyrazol-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)Cn1cccn1
InChIInChI=1S/C15H15N3O3/c19-14(10-17-7-3-6-16-17)18-9-12-5-2-1-4-11(12)8-13(18)15(20)21/h1-7,13H,8-10H2,(H,20,21)
InChIKeyRRUSDFYHJNTTIN-UHFFFAOYSA-N
XLogP0.92
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-[2-(triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895489
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
(3R)-2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7041960
2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517833
2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196185
(2S,4S)-4-hydroxy-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxylic acid
CID 28790215
(2S)-4-hydroxy-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxylic acid
CID 61153555
2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 60759835
2-[2-(4-oxoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195867
(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 64609548
2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196010
2-(3-ethyl-4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195713

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrazol-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2-pyrazol-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 43211238) is 2-(2-pyrazol-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2-pyrazol-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2-pyrazol-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1C(=O)Cn1cccn1.
What is the InChIKey of 2-(2-pyrazol-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is RRUSDFYHJNTTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c19-14(10-17-7-3-6-16-17)18-9-12-5-2-1-4-11(12)8-13(18)15(20)21/h1-7,13H,8-10H2,(H,20,21).
What are the key properties of 2-(2-pyrazol-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(2-pyrazol-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrazol-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 43211238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).