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

C20H25N3O3 — CID 95896769

IUPAC3-[5-[(2R)-3-methyl-2-phenylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
SMILESCC(C)[C@@H](C(=O)N1CCn2nc(CCC(=O)O)cc2C1)c1ccccc1
InChIInChI=1S/C20H25N3O3/c1-14(2)19(15-6-4-3-5-7-15)20(26)22-10-11-23-17(13-22)12-16(21-23)8-9-18(24)25/h3-7,12,14,19H,8-11,13H2,1-2H3,(H,24,25)/t19-/m1/s1
InChIKeyIIEKNPSKJVZUSS-LJQANCHMSA-N
MW355.44 g/mol
LogP2.68
Rot. Bonds6

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

3-[5-[(2R)-3-methyl-2-phenylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid (PubChem CID 95896769) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-[5-[(2R)-3-methyl-2-phenylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(2R)-3-methyl-2-phenylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
PubChem CID95896769
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name3-[5-[(2R)-3-methyl-2-phenylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
SMILESCC(C)[C@@H](C(=O)N1CCn2nc(CCC(=O)O)cc2C1)c1ccccc1
InChIInChI=1S/C20H25N3O3/c1-14(2)19(15-6-4-3-5-7-15)20(26)22-10-11-23-17(13-22)12-16(21-23)8-9-18(24)25/h3-7,12,14,19H,8-11,13H2,1-2H3,(H,24,25)/t19-/m1/s1
InChIKeyIIEKNPSKJVZUSS-LJQANCHMSA-N
XLogP2.68
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-{5-heptanoyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)-2-methylpropanoic acid
CID 132941428
2-[1-[[4-(Cyclohexanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071725
2-[3,5-Diethyl-1-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071785
2-[1-[[4-(Cyclohexanecarbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 68263404
ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 24817198
2-Benzyl-5-[(1-isopropylpiperidin-4-yl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 74230900
3-[5-(4-Tert-butylphenyl)-1-methylpyrazol-3-yl]propanoic acid
CID 94772014
5-Butyl-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 44589362
9-(5-Benzhydrylpyrazol-1-yl)nonanoic acid
CID 11741141
9-(3,5-Diphenyl-pyrazol-1-yl)-nonanoic acid
CID 15725728
1-[3-(3,5-Dimethylpyrazol-1-yl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 53574838
1-(4-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)piperidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 56724061

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2R)-3-methyl-2-phenylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The IUPAC name of 3-[5-[(2R)-3-methyl-2-phenylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid (CID 95896769) is 3-[5-[(2R)-3-methyl-2-phenylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(2R)-3-methyl-2-phenylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[(2R)-3-methyl-2-phenylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid is CC(C)[C@@H](C(=O)N1CCn2nc(CCC(=O)O)cc2C1)c1ccccc1.
What is the InChIKey of 3-[5-[(2R)-3-methyl-2-phenylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The InChIKey is IIEKNPSKJVZUSS-LJQANCHMSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-14(2)19(15-6-4-3-5-7-15)20(26)22-10-11-23-17(13-22)12-16(21-23)8-9-18(24)25/h3-7,12,14,19H,8-11,13H2,1-2H3,(H,24,25)/t19-/m1/s1.
What are the key properties of 3-[5-[(2R)-3-methyl-2-phenylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
3-[5-[(2R)-3-methyl-2-phenylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid has a molecular weight of 355.44 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2R)-3-methyl-2-phenylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid is sourced from PubChem (CID 95896769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).