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

C15H15N3O3 — CID 103116430

IUPAC(3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCn1ccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)n1
InChIInChI=1S/C15H15N3O3/c1-17-7-6-12(16-17)14(19)18-9-11-5-3-2-4-10(11)8-13(18)15(20)21/h2-7,13H,8-9H2,1H3,(H,20,21)/t13-/m1/s1
InChIKeyRUMVXOXPUZJZLR-CYBMUJFWSA-N
MW285.30 g/mol
LogP1.07
Rot. Bonds2

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

(3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 103116430) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is (3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID103116430
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name(3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCn1ccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)n1
InChIInChI=1S/C15H15N3O3/c1-17-7-6-12(16-17)14(19)18-9-11-5-3-2-4-10(11)8-13(18)15(20)21/h2-7,13H,8-9H2,1H3,(H,20,21)/t13-/m1/s1
InChIKeyRUMVXOXPUZJZLR-CYBMUJFWSA-N
XLogP1.07
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-ethyl-6-oxopyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195882
2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16793577
(3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 28779024
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
2-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 84588894
3-[3-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]propanoic acid
CID 19470511
(3R)-2-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124685059
1-(1-methylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 103116373
2-(5-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43209932
(2S)-1-(1-methylpyrazole-3-carbonyl)piperidine-2-carboxylic acid
CID 103116969
(3S)-2-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125163822
2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195619

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 103116430) is (3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cn1ccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)n1.
What is the InChIKey of (3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is RUMVXOXPUZJZLR-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-17-7-6-12(16-17)14(19)18-9-11-5-3-2-4-10(11)8-13(18)15(20)21/h2-7,13H,8-9H2,1H3,(H,20,21)/t13-/m1/s1.
What are the key properties of (3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 103116430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).