5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboxylic acid

C15H17N3O2 — CID 28952095

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(N2CCc3ccccc3C2)c1C(=O)O
InChIInChI=1S/C15H17N3O2/c1-10-13(15(19)20)14(17(2)16-10)18-8-7-11-5-3-4-6-12(11)9-18/h3-6H,7-9H2,1-2H3,(H,19,20)
InChIKeyRRPXFZHSFKZCOE-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.99
Rot. Bonds2

About 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboxylic acid

5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 28952095) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID28952095
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(N2CCc3ccccc3C2)c1C(=O)O
InChIInChI=1S/C15H17N3O2/c1-10-13(15(19)20)14(17(2)16-10)18-8-7-11-5-3-4-6-12(11)9-18/h3-6H,7-9H2,1-2H3,(H,19,20)
InChIKeyRRPXFZHSFKZCOE-UHFFFAOYSA-N
XLogP1.99
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-dimethyl-5-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrazole-4-carboxylic acid
CID 63535828
5-(1,3-dihydroisoindol-2-yl)-1,3-dimethylpyrazol-4-amine
CID 55049999
3-(1,3-dihydroisoindol-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid
CID 62703197
1-[1,3-dimethyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrazol-4-yl]-N-methylmethanamine
CID 63153025
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpyridine-3-carboxylic acid
CID 102545800
5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3-dimethylpyrazole-4-carbothioamide
CID 63757196
5-(3,4-dihydro-1H-isoquinolin-2-yl)-2H-triazole-4-carboxylic acid
CID 155250683
[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-pyridinyl]-phenylmethanone
CID 102546473
2-(1,3-dimethylpyrazolo[3,4-d]pyridazin-7-yl)-3,4-dihydro-1H-isoquinoline
CID 125420736
2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid
CID 82299175
5-(3-ethylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carboxylic acid
CID 43584669
2-phenyl-3,4-dihydro-1H-isoquinoline
CID 11321753

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboxylic acid (CID 28952095) is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboxylic acid is Cc1nn(C)c(N2CCc3ccccc3C2)c1C(=O)O.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is RRPXFZHSFKZCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-10-13(15(19)20)14(17(2)16-10)18-8-7-11-5-3-4-6-12(11)9-18/h3-6H,7-9H2,1-2H3,(H,19,20).
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboxylic acid?
5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 28952095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).