2-[2-(1-methylpyrazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C16H17N3O3 — CID 136556446

IUPAC2-[2-(1-methylpyrazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCn1cc(CC(=O)N2CCc3c(cccc3C(=O)O)C2)cn1
InChIInChI=1S/C16H17N3O3/c1-18-9-11(8-17-18)7-15(20)19-6-5-13-12(10-19)3-2-4-14(13)16(21)22/h2-4,8-9H,5-7,10H2,1H3,(H,21,22)
InChIKeyCWUHKWXKWKUTTE-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.25
Rot. Bonds3

About 2-[2-(1-methylpyrazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-[2-(1-methylpyrazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 136556446) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[2-(1-methylpyrazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1-methylpyrazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID136556446
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name2-[2-(1-methylpyrazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCn1cc(CC(=O)N2CCc3c(cccc3C(=O)O)C2)cn1
InChIInChI=1S/C16H17N3O3/c1-18-9-11(8-17-18)7-15(20)19-6-5-13-12(10-19)3-2-4-14(13)16(21)22/h2-4,8-9H,5-7,10H2,1H3,(H,21,22)
InChIKeyCWUHKWXKWKUTTE-UHFFFAOYSA-N
XLogP1.25
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225
2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557683
2-(1-methylpyrazol-4-yl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612581
2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558992
2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557211
2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559030
2-(4-chloro-1-methylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 136554282
2-(2-butylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557666
7-[2-(3-chlorophenyl)acetyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid
CID 112532721
2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560
2-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 154746730

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpyrazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-[2-(1-methylpyrazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 136556446) is 2-[2-(1-methylpyrazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-[2-(1-methylpyrazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-[2-(1-methylpyrazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is Cn1cc(CC(=O)N2CCc3c(cccc3C(=O)O)C2)cn1.
What is the InChIKey of 2-[2-(1-methylpyrazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is CWUHKWXKWKUTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-18-9-11(8-17-18)7-15(20)19-6-5-13-12(10-19)3-2-4-14(13)16(21)22/h2-4,8-9H,5-7,10H2,1H3,(H,21,22).
What are the key properties of 2-[2-(1-methylpyrazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-[2-(1-methylpyrazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpyrazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 136556446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).