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

C18H19N3O3 — CID 118764468

IUPAC2-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1[nH]nc(C2CC2)c1C(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C18H19N3O3/c1-10-15(16(20-19-10)11-6-7-11)17(22)21-9-13-5-3-2-4-12(13)8-14(21)18(23)24/h2-5,11,14H,6-9H2,1H3,(H,19,20)(H,23,24)
InChIKeyUVMCRHWMTRMLKT-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.25
Rot. Bonds3

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

2-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 118764468) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID118764468
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name2-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1[nH]nc(C2CC2)c1C(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C18H19N3O3/c1-10-15(16(20-19-10)11-6-7-11)17(22)21-9-13-5-3-2-4-12(13)8-14(21)18(23)24/h2-5,11,14H,6-9H2,1H3,(H,19,20)(H,23,24)
InChIKeyUVMCRHWMTRMLKT-UHFFFAOYSA-N
XLogP2.25
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120976569
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
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
2-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196076
(3R)-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125150886
2-(5-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43209932
(3S)-2-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 28790907
(3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103116430
(3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 30057606
(3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124546478
(3S)-2-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125163822

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 118764468) is 2-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1[nH]nc(C2CC2)c1C(=O)N1Cc2ccccc2CC1C(=O)O.
What is the InChIKey of 2-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is UVMCRHWMTRMLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-10-15(16(20-19-10)11-6-7-11)17(22)21-9-13-5-3-2-4-12(13)8-14(21)18(23)24/h2-5,11,14H,6-9H2,1H3,(H,19,20)(H,23,24).
What are the key properties of 2-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 325.37 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 118764468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).