(3R)-2-(2-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C19H23N3O3 — CID 97337251

IUPAC(3R)-2-(2-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCC(CC)n1nccc1C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C19H23N3O3/c1-3-15(4-2)22-16(9-10-20-22)18(23)21-12-14-8-6-5-7-13(14)11-17(21)19(24)25/h5-10,15,17H,3-4,11-12H2,1-2H3,(H,24,25)/t17-/m1/s1
InChIKeyZVQNKDQTZSADGP-QGZVFWFLSA-N
MW341.41 g/mol
LogP2.90
Rot. Bonds5

About (3R)-2-(2-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-(2-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 97337251) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (3R)-2-(2-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(2-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID97337251
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(3R)-2-(2-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCC(CC)n1nccc1C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C19H23N3O3/c1-3-15(4-2)22-16(9-10-20-22)18(23)21-12-14-8-6-5-7-13(14)11-17(21)19(24)25/h5-10,15,17H,3-4,11-12H2,1-2H3,(H,24,25)/t17-/m1/s1
InChIKeyZVQNKDQTZSADGP-QGZVFWFLSA-N
XLogP2.90
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-2-(2-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

2-(2-cyclopentylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517826
2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517833
2-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 84588894
(3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61186839
(3S)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 97324092
2-(1-ethyl-6-oxopyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195882
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
2-(3-ethyl-4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195713
2-(2-pyrazol-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43211238
2-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196076
(3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 28779024
(3R)-2-(4-ethylthiadiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125131468

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(2-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 97337251) is (3R)-2-(2-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(2-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(2-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCC(CC)n1nccc1C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O.
What is the InChIKey of (3R)-2-(2-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is ZVQNKDQTZSADGP-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-3-15(4-2)22-16(9-10-20-22)18(23)21-12-14-8-6-5-7-13(14)11-17(21)19(24)25/h5-10,15,17H,3-4,11-12H2,1-2H3,(H,24,25)/t17-/m1/s1.
What are the key properties of (3R)-2-(2-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-(2-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(2-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 97337251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).