2-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)butanoic acid

C13H16N4O2 — CID 66938124

IUPAC2-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)butanoic acid
SMILESCCC(C(=O)O)c1c(C)nn(-c2ncccn2)c1C
InChIInChI=1S/C13H16N4O2/c1-4-10(12(18)19)11-8(2)16-17(9(11)3)13-14-6-5-7-15-13/h5-7,10H,4H2,1-3H3,(H,18,19)
InChIKeyWRSSTDOPOQTSLR-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.86
Rot. Bonds4

About 2-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)butanoic acid

2-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)butanoic acid (PubChem CID 66938124) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)butanoic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)butanoic acid
PubChem CID66938124
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)butanoic acid
SMILESCCC(C(=O)O)c1c(C)nn(-c2ncccn2)c1C
InChIInChI=1S/C13H16N4O2/c1-4-10(12(18)19)11-8(2)16-17(9(11)3)13-14-6-5-7-15-13/h5-7,10H,4H2,1-3H3,(H,18,19)
InChIKeyWRSSTDOPOQTSLR-UHFFFAOYSA-N
XLogP1.86
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)butanoic acid?
The IUPAC name of 2-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)butanoic acid (CID 66938124) is 2-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)butanoic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)butanoic acid?
The canonical SMILES for 2-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)butanoic acid is CCC(C(=O)O)c1c(C)nn(-c2ncccn2)c1C.
What is the InChIKey of 2-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)butanoic acid?
The InChIKey is WRSSTDOPOQTSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-4-10(12(18)19)11-8(2)16-17(9(11)3)13-14-6-5-7-15-13/h5-7,10H,4H2,1-3H3,(H,18,19).
What are the key properties of 2-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)butanoic acid?
2-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)butanoic acid has a molecular weight of 260.30 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)butanoic acid is sourced from PubChem (CID 66938124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).