2-(2-cyclopentylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C19H21N3O3 — CID 120517826

IUPAC2-(2-cyclopentylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)c1ccnn1C1CCCC1
InChIInChI=1S/C19H21N3O3/c23-18(16-9-10-20-22(16)15-7-3-4-8-15)21-12-14-6-2-1-5-13(14)11-17(21)19(24)25/h1-2,5-6,9-10,15,17H,3-4,7-8,11-12H2,(H,24,25)
InChIKeyCPWYFMOYDIIKFQ-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.65
Rot. Bonds3

About 2-(2-cyclopentylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(2-cyclopentylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 120517826) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-(2-cyclopentylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-cyclopentylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID120517826
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name2-(2-cyclopentylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)c1ccnn1C1CCCC1
InChIInChI=1S/C19H21N3O3/c23-18(16-9-10-20-22(16)15-7-3-4-8-15)21-12-14-6-2-1-5-13(14)11-17(21)19(24)25/h1-2,5-6,9-10,15,17H,3-4,7-8,11-12H2,(H,24,25)
InChIKeyCPWYFMOYDIIKFQ-UHFFFAOYSA-N
XLogP2.65
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-2-(2-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 97337251
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 28779024
2-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196076
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
(3R)-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125150886
2-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 84588894
(3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895521
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266
2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104855601
2-(5-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43209932
(3R)-2-[(2S)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 30057206

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopentylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2-cyclopentylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 120517826) is 2-(2-cyclopentylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2-cyclopentylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2-cyclopentylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1C(=O)c1ccnn1C1CCCC1.
What is the InChIKey of 2-(2-cyclopentylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is CPWYFMOYDIIKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-18(16-9-10-20-22(16)15-7-3-4-8-15)21-12-14-6-2-1-5-13(14)11-17(21)19(24)25/h1-2,5-6,9-10,15,17H,3-4,7-8,11-12H2,(H,24,25).
What are the key properties of 2-(2-cyclopentylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(2-cyclopentylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 120517826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).