3-[5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

C20H23N3O3 — CID 56888216

IUPAC3-[5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
SMILESCc1ccc2oc(CN3CCn4nc(CCC(=O)O)cc4C3)c(C)c2c1
InChIInChI=1S/C20H23N3O3/c1-13-3-5-18-17(9-13)14(2)19(26-18)12-22-7-8-23-16(11-22)10-15(21-23)4-6-20(24)25/h3,5,9-10H,4,6-8,11-12H2,1-2H3,(H,24,25)
InChIKeyKOZJAKPQSCBNOE-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.28
Rot. Bonds5

About 3-[5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

3-[5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid (PubChem CID 56888216) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
PubChem CID56888216
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name3-[5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
SMILESCc1ccc2oc(CN3CCn4nc(CCC(=O)O)cc4C3)c(C)c2c1
InChIInChI=1S/C20H23N3O3/c1-13-3-5-18-17(9-13)14(2)19(26-18)12-22-7-8-23-16(11-22)10-15(21-23)4-6-20(24)25/h3,5,9-10H,4,6-8,11-12H2,1-2H3,(H,24,25)
InChIKeyKOZJAKPQSCBNOE-UHFFFAOYSA-N
XLogP3.28
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[(3-methylquinoxalin-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
CID 70777050
3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 56720684
3-[5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56915124
3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
CID 56906050
3-[5-[(6-methoxy-2H-indazol-3-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
CID 56910109
3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56912890
3-[5-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
CID 56916530
2-[[2-(2-carboxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 56883202
3-[5-[(3R)-3-(5-methylfuran-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 95873784
3-[5-[3-(5-methylfuran-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56886037
3-[5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
CID 95729443
N-[[5-[(2,5-dimethylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]propanamide
CID 118792861

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The IUPAC name of 3-[5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid (CID 56888216) is 3-[5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid is Cc1ccc2oc(CN3CCn4nc(CCC(=O)O)cc4C3)c(C)c2c1.
What is the InChIKey of 3-[5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The InChIKey is KOZJAKPQSCBNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-13-3-5-18-17(9-13)14(2)19(26-18)12-22-7-8-23-16(11-22)10-15(21-23)4-6-20(24)25/h3,5,9-10H,4,6-8,11-12H2,1-2H3,(H,24,25).
What are the key properties of 3-[5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
3-[5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid is sourced from PubChem (CID 56888216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).