3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid

C15H20N4O4 — CID 119206862

IUPAC3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid
SMILESCc1nc2cc[nH]n2c(=O)c1CC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C15H20N4O4/c1-9(2)18(7-5-14(21)22)13(20)8-11-10(3)17-12-4-6-16-19(12)15(11)23/h4,6,9,16H,5,7-8H2,1-3H3,(H,21,22)
InChIKeyDCEBXDYLXNCKHD-UHFFFAOYSA-N
MW320.35 g/mol
LogP0.59
Rot. Bonds6

About 3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid

3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid (PubChem CID 119206862) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid
PubChem CID119206862
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid
SMILESCc1nc2cc[nH]n2c(=O)c1CC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C15H20N4O4/c1-9(2)18(7-5-14(21)22)13(20)8-11-10(3)17-12-4-6-16-19(12)15(11)23/h4,6,9,16H,5,7-8H2,1-3H3,(H,21,22)
InChIKeyDCEBXDYLXNCKHD-UHFFFAOYSA-N
XLogP0.59
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid (CID 119206862) is 3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid is Cc1nc2cc[nH]n2c(=O)c1CC(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid?
The InChIKey is DCEBXDYLXNCKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-9(2)18(7-5-14(21)22)13(20)8-11-10(3)17-12-4-6-16-19(12)15(11)23/h4,6,9,16H,5,7-8H2,1-3H3,(H,21,22).
What are the key properties of 3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid?
3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid has a molecular weight of 320.35 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 119206862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).