3-[3-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]propanoic acid

C18H19N3O5 — CID 19470511

IUPAC3-[3-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]propanoic acid
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccn(CCC(=O)O)n1
InChIInChI=1S/C18H19N3O5/c1-26-18(25)15-10-12-4-2-3-5-13(12)11-21(15)17(24)14-6-8-20(19-14)9-7-16(22)23/h2-6,8,15H,7,9-11H2,1H3,(H,22,23)
InChIKeyMZKGFSIXFCTGNQ-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.10
Rot. Bonds5

About 3-[3-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]propanoic acid

3-[3-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]propanoic acid (PubChem CID 19470511) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-[3-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]propanoic acid
PubChem CID19470511
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name3-[3-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]propanoic acid
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccn(CCC(=O)O)n1
InChIInChI=1S/C18H19N3O5/c1-26-18(25)15-10-12-4-2-3-5-13(12)11-21(15)17(24)14-6-8-20(19-14)9-7-16(22)23/h2-6,8,15H,7,9-11H2,1H3,(H,22,23)
InChIKeyMZKGFSIXFCTGNQ-UHFFFAOYSA-N
XLogP1.10
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]propanoic 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

(3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103116430
methyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824654
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
(3S)-2-[1-(2,2-difluoroethyl)pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126810846
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
methoxymethane;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91129001
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
methyl 2-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824682
N,N-dimethylmethanamine;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91526196
methyl 2-[2-(azepan-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 86908624
2-(1-ethyl-6-oxopyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195882
methyl 2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112772688

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]propanoic acid (CID 19470511) is 3-[3-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]propanoic acid is COC(=O)C1Cc2ccccc2CN1C(=O)c1ccn(CCC(=O)O)n1.
What is the InChIKey of 3-[3-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]propanoic acid?
The InChIKey is MZKGFSIXFCTGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-26-18(25)15-10-12-4-2-3-5-13(12)11-21(15)17(24)14-6-8-20(19-14)9-7-16(22)23/h2-6,8,15H,7,9-11H2,1H3,(H,22,23).
What are the key properties of 3-[3-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]propanoic acid?
3-[3-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]propanoic acid has a molecular weight of 357.37 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19470511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).