2-(5-cyclopropyl-1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C18H19N3O3 — CID 120535092

IUPAC2-(5-cyclopropyl-1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCn1ncc(C(=O)N2CCc3ccc(C(=O)O)cc3C2)c1C1CC1
InChIInChI=1S/C18H19N3O3/c1-20-16(12-3-4-12)15(9-19-20)17(22)21-7-6-11-2-5-13(18(23)24)8-14(11)10-21/h2,5,8-9,12H,3-4,6-7,10H2,1H3,(H,23,24)
InChIKeyYCTVRYLZYQTSRB-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.19
Rot. Bonds3

About 2-(5-cyclopropyl-1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

2-(5-cyclopropyl-1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 120535092) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-(5-cyclopropyl-1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-(5-cyclopropyl-1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID120535092
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name2-(5-cyclopropyl-1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCn1ncc(C(=O)N2CCc3ccc(C(=O)O)cc3C2)c1C1CC1
InChIInChI=1S/C18H19N3O3/c1-20-16(12-3-4-12)15(9-19-20)17(22)21-7-6-11-2-5-13(18(23)24)8-14(11)10-21/h2,5,8-9,12H,3-4,6-7,10H2,1H3,(H,23,24)
InChIKeyYCTVRYLZYQTSRB-UHFFFAOYSA-N
XLogP2.19
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(5-cyclopropyl-1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid with MolForge

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Related Compounds

2-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 122108371
2-(2,5-dimethyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 120535096
4-(5-cyclopropyl-1-methylpyrazole-4-carbonyl)morpholine-2-carboxylic acid
CID 119357867
2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 120535121
2-(quinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 68580054
2-(2-methylpyrazole-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997138
1-methyl-5-(thian-4-yl)pyrazole-4-carboxylic acid
CID 105483999
2-(2-cyclobutyloxypyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 120535066
(3R,4R)-4-cyclopropyl-1-(5-cyclopropyl-1-methylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120979141
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 69041392
2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 166317438
2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 114824570

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopropyl-1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of 2-(5-cyclopropyl-1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 120535092) is 2-(5-cyclopropyl-1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 2-(5-cyclopropyl-1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 2-(5-cyclopropyl-1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is Cn1ncc(C(=O)N2CCc3ccc(C(=O)O)cc3C2)c1C1CC1.
What is the InChIKey of 2-(5-cyclopropyl-1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is YCTVRYLZYQTSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-20-16(12-3-4-12)15(9-19-20)17(22)21-7-6-11-2-5-13(18(23)24)8-14(11)10-21/h2,5,8-9,12H,3-4,6-7,10H2,1H3,(H,23,24).
What are the key properties of 2-(5-cyclopropyl-1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
2-(5-cyclopropyl-1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 325.37 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopropyl-1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 120535092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).