2-(5-tert-butyl-1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C18H21N3O3 — CID 119212960

IUPAC2-(5-tert-butyl-1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)N2CCc3ccccc3C2C(=O)O)n[nH]1
InChIInChI=1S/C18H21N3O3/c1-18(2,3)14-10-13(19-20-14)16(22)21-9-8-11-6-4-5-7-12(11)15(21)17(23)24/h4-7,10,15H,8-9H2,1-3H3,(H,19,20)(H,23,24)
InChIKeyRVVCHBQGGTZPMK-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.53
Rot. Bonds2

About 2-(5-tert-butyl-1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(5-tert-butyl-1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 119212960) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-(5-tert-butyl-1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(5-tert-butyl-1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID119212960
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-(5-tert-butyl-1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)N2CCc3ccccc3C2C(=O)O)n[nH]1
InChIInChI=1S/C18H21N3O3/c1-18(2,3)14-10-13(19-20-14)16(22)21-9-8-11-6-4-5-7-12(11)15(21)17(23)24/h4-7,10,15H,8-9H2,1-3H3,(H,19,20)(H,23,24)
InChIKeyRVVCHBQGGTZPMK-UHFFFAOYSA-N
XLogP2.53
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(5-tert-butyl-1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1H-indazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 126799296
(1R)-2-(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 129467362
2-(2-amino-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 62789153
(5-tert-butyl-1H-pyrazol-3-yl)-[2-(2-chlorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120738206
2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212854
2-(4-methylthiophene-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 79815146
2-[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119213030
2-(1-methyl-4-nitropyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120686661
2-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212521
2-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 75429076
(1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 97314606
2-(4,5-diethylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120686681

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(5-tert-butyl-1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 119212960) is 2-(5-tert-butyl-1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(5-tert-butyl-1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(5-tert-butyl-1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CC(C)(C)c1cc(C(=O)N2CCc3ccccc3C2C(=O)O)n[nH]1.
What is the InChIKey of 2-(5-tert-butyl-1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is RVVCHBQGGTZPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-18(2,3)14-10-13(19-20-14)16(22)21-9-8-11-6-4-5-7-12(11)15(21)17(23)24/h4-7,10,15H,8-9H2,1-3H3,(H,19,20)(H,23,24).
What are the key properties of 2-(5-tert-butyl-1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(5-tert-butyl-1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 119212960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).