(2S)-2-amino-3-[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]propanoic acid

C19H18N6O3 — CID 59723129

About (2S)-2-amino-3-[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]propanoic acid (PubChem CID 59723129) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]propanoic acid
• PubChem CID: 59723129
• Molecular Formula: C19H18N6O3
• Molecular Weight: 378.39 g/mol
• Exact Mass: 378.14
• IUPAC Name: (2S)-2-amino-3-[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]propanoic acid
• SMILES: N[C@@H](Cc1ccc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)cc1)C(=O)O
• InChI: InChI=1S/C19H18N6O3/c20-13(19(27)28)9-11-1-3-12(4-2-11)17-21-6-5-14(23-17)15-10-16-18(26)22-7-8-25(16)24-15/h1-6,10,13H,7-9,20H2,(H,22,26)(H,27,28)/t13-/m0/s1
• InChIKey: GAVLCLXLBCPCPF-ZDUSSCGKSA-N
• XLogP: 0.70
• TPSA: 136.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.39
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]propanoic acid (CID 59723129) is (2S)-2-amino-3-[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]propanoic acid is N[C@@H](Cc1ccc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]propanoic acid?

The InChIKey is GAVLCLXLBCPCPF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N6O3/c20-13(19(27)28)9-11-1-3-12(4-2-11)17-21-6-5-14(23-17)15-10-16-18(26)22-7-8-25(16)24-15/h1-6,10,13H,7-9,20H2,(H,22,26)(H,27,28)/t13-/m0/s1.

What are the key properties of (2S)-2-amino-3-[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]propanoic acid?

(2S)-2-amino-3-[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]propanoic acid has a molecular weight of 378.39 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 59723129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).