3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoic acid

C13H16N4O3 — CID 135876318

IUPAC3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoic acid
SMILESCc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)O)c2C)n1
InChIInChI=1S/C13H16N4O3/c1-7-6-11(18)15-13(14-7)17-9(3)10(8(2)16-17)4-5-12(19)20/h6H,4-5H2,1-3H3,(H,19,20)(H,14,15,18)
InChIKeyRVWRVGMQONRECI-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.90
Rot. Bonds4

About 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoic acid

3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoic acid (PubChem CID 135876318) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoic acid
PubChem CID135876318
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoic acid
SMILESCc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)O)c2C)n1
InChIInChI=1S/C13H16N4O3/c1-7-6-11(18)15-13(14-7)17-9(3)10(8(2)16-17)4-5-12(19)20/h6H,4-5H2,1-3H3,(H,19,20)(H,14,15,18)
InChIKeyRVWRVGMQONRECI-UHFFFAOYSA-N
XLogP0.90
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoic acid (CID 135876318) is 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoic acid is Cc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)O)c2C)n1.
What is the InChIKey of 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoic acid?
The InChIKey is RVWRVGMQONRECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-7-6-11(18)15-13(14-7)17-9(3)10(8(2)16-17)4-5-12(19)20/h6H,4-5H2,1-3H3,(H,19,20)(H,14,15,18).
What are the key properties of 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoic acid?
3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoic acid has a molecular weight of 276.30 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 135876318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).