2-[3-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]pyrazol-1-yl]acetic acid

C18H18N4O4 — CID 125153462

IUPAC2-[3-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]pyrazol-1-yl]acetic acid
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccn(CC(=O)O)n1
InChIInChI=1S/C18H18N4O4/c1-12(23)22-9-6-13-4-2-3-5-14(13)15(22)10-17(24)19-16-7-8-21(20-16)11-18(25)26/h2-9,15H,10-11H2,1H3,(H,25,26)(H,19,20,24)/t15-/m0/s1
InChIKeyUQLOUHIXVPENOD-HNNXBMFYSA-N
MW354.37 g/mol
LogP1.87
Rot. Bonds5

About 2-[3-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]pyrazol-1-yl]acetic acid

2-[3-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 125153462) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-[3-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]pyrazol-1-yl]acetic acid
PubChem CID125153462
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name2-[3-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]pyrazol-1-yl]acetic acid
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccn(CC(=O)O)n1
InChIInChI=1S/C18H18N4O4/c1-12(23)22-9-6-13-4-2-3-5-14(13)15(22)10-17(24)19-16-7-8-21(20-16)11-18(25)26/h2-9,15H,10-11H2,1H3,(H,25,26)(H,19,20,24)/t15-/m0/s1
InChIKeyUQLOUHIXVPENOD-HNNXBMFYSA-N
XLogP1.87
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]pyrazol-1-yl]acetic acid with MolForge

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Related Compounds

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 8872295
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 29370303
5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid
CID 119234430
4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide
CID 17478920
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dichlorophenyl)acetamide
CID 51229591
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(N-methylanilino)butyl]acetamide
CID 60566558
2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-benzylbenzamide
CID 43052968
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dihydro-1H-inden-1-yl)acetamide
CID 42924303
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-phenylsulfanylethyl)acetamide
CID 8529460
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methylsulfonylphenyl)acetamide
CID 9072708
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(1-ethyl-6-oxo-3-pyridinyl)acetamide
CID 60552472
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(1H-indazol-7-yl)acetamide
CID 34202769

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]pyrazol-1-yl]acetic acid (CID 125153462) is 2-[3-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]pyrazol-1-yl]acetic acid is CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccn(CC(=O)O)n1.
What is the InChIKey of 2-[3-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is UQLOUHIXVPENOD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-12(23)22-9-6-13-4-2-3-5-14(13)15(22)10-17(24)19-16-7-8-21(20-16)11-18(25)26/h2-9,15H,10-11H2,1H3,(H,25,26)(H,19,20,24)/t15-/m0/s1.
What are the key properties of 2-[3-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]pyrazol-1-yl]acetic acid?
2-[3-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 354.37 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 125153462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).