2-[1-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

C18H19N3O5 — CID 19489936

IUPAC2-[1-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)C(C)n1nccc1C(=O)O
InChIInChI=1S/C18H19N3O5/c1-11(21-14(17(23)24)7-8-19-21)16(22)20-10-13-6-4-3-5-12(13)9-15(20)18(25)26-2/h3-8,11,15H,9-10H2,1-2H3,(H,23,24)
InChIKeyQJSMUNZCLDPZHV-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.27
Rot. Bonds4

About 2-[1-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

2-[1-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (PubChem CID 19489936) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-[1-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
PubChem CID19489936
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name2-[1-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)C(C)n1nccc1C(=O)O
InChIInChI=1S/C18H19N3O5/c1-11(21-14(17(23)24)7-8-19-21)16(22)20-10-13-6-4-3-5-12(13)9-15(20)18(25)26-2/h3-8,11,15H,9-10H2,1-2H3,(H,23,24)
InChIKeyQJSMUNZCLDPZHV-UHFFFAOYSA-N
XLogP1.27
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
methyl 2-[2-(4-bromophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824668
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
methyl 2-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78895766
2-(3-methoxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195812
methyl 2-[2-(azepan-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 86908624
(3R)-2-(2-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 97337251
2-(1-carboxyethyl)pyrazole-3-carboxylic acid
CID 19489942
methoxymethane;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91129001
methyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824654
methyl (3S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 7096935

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[1-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (CID 19489936) is 2-[1-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[1-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[1-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is COC(=O)C1Cc2ccccc2CN1C(=O)C(C)n1nccc1C(=O)O.
What is the InChIKey of 2-[1-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The InChIKey is QJSMUNZCLDPZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-11(21-14(17(23)24)7-8-19-21)16(22)20-10-13-6-4-3-5-12(13)9-15(20)18(25)26-2/h3-8,11,15H,9-10H2,1-2H3,(H,23,24).
What are the key properties of 2-[1-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
2-[1-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid has a molecular weight of 357.37 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19489936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).