2-[3,5-dimethyl-4-[[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]amino]pyrazol-1-yl]acetic acid

C17H18N4O4 — CID 46988724

IUPAC2-[3,5-dimethyl-4-[[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]amino]pyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(C)c1NC(=O)CC1NC(=O)c2ccccc21
InChIInChI=1S/C17H18N4O4/c1-9-16(10(2)21(20-9)8-15(23)24)19-14(22)7-13-11-5-3-4-6-12(11)17(25)18-13/h3-6,13H,7-8H2,1-2H3,(H,18,25)(H,19,22)(H,23,24)
InChIKeyBOJOSPZSVGYBHS-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.40
Rot. Bonds5

About 2-[3,5-dimethyl-4-[[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]amino]pyrazol-1-yl]acetic acid

2-[3,5-dimethyl-4-[[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 46988724) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]amino]pyrazol-1-yl]acetic acid
PubChem CID46988724
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name2-[3,5-dimethyl-4-[[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]amino]pyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(C)c1NC(=O)CC1NC(=O)c2ccccc21
InChIInChI=1S/C17H18N4O4/c1-9-16(10(2)21(20-9)8-15(23)24)19-14(22)7-13-11-5-3-4-6-12(11)17(25)18-13/h3-6,13H,7-8H2,1-2H3,(H,18,25)(H,19,22)(H,23,24)
InChIKeyBOJOSPZSVGYBHS-UHFFFAOYSA-N
XLogP1.40
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[3,5-dimethyl-4-[[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]amino]pyrazol-1-yl]acetic acid with MolForge

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Related Compounds

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 127254725
2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]-N-pyridin-4-ylacetamide
CID 96557176
N-benzyl-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 7678919
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
CID 126828535
2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-(1-phenylpiperidin-4-yl)acetamide
CID 154843739
2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-(2-oxo-1H-pyridin-4-yl)acetamide
CID 157016749
3-phenacyl-2,3-dihydroisoindol-1-one
CID 10857928
N-(2-methyl-1-benzofuran-5-yl)-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
CID 131898238
N-(1-methylindol-5-yl)-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
CID 71701889
N-[5-(methoxymethyl)-4-phenyl-1H-pyrazol-3-yl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
CID 155917888
N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-[(1R)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 95126588
N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-[(1R)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 95134592

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-4-[[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]amino]pyrazol-1-yl]acetic acid (CID 46988724) is 2-[3,5-dimethyl-4-[[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-4-[[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-4-[[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]amino]pyrazol-1-yl]acetic acid is Cc1nn(CC(=O)O)c(C)c1NC(=O)CC1NC(=O)c2ccccc21.
What is the InChIKey of 2-[3,5-dimethyl-4-[[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is BOJOSPZSVGYBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-9-16(10(2)21(20-9)8-15(23)24)19-14(22)7-13-11-5-3-4-6-12(11)17(25)18-13/h3-6,13H,7-8H2,1-2H3,(H,18,25)(H,19,22)(H,23,24).
What are the key properties of 2-[3,5-dimethyl-4-[[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]amino]pyrazol-1-yl]acetic acid?
2-[3,5-dimethyl-4-[[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 342.36 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 46988724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).