1-(5,6-dimethyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxylic acid

C13H16N4O2 — CID 94075570

IUPAC1-(5,6-dimethyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxylic acid
SMILESCc1nc(C(C)C)nc(-n2ccc(C(=O)O)n2)c1C
InChIInChI=1S/C13H16N4O2/c1-7(2)11-14-9(4)8(3)12(15-11)17-6-5-10(16-17)13(18)19/h5-7H,1-4H3,(H,18,19)
InChIKeyJDTGAULURLLNJN-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.10
Rot. Bonds3

About 1-(5,6-dimethyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxylic acid

1-(5,6-dimethyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxylic acid (PubChem CID 94075570) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-(5,6-dimethyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5,6-dimethyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxylic acid
PubChem CID94075570
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-(5,6-dimethyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxylic acid
SMILESCc1nc(C(C)C)nc(-n2ccc(C(=O)O)n2)c1C
InChIInChI=1S/C13H16N4O2/c1-7(2)11-14-9(4)8(3)12(15-11)17-6-5-10(16-17)13(18)19/h5-7H,1-4H3,(H,18,19)
InChIKeyJDTGAULURLLNJN-UHFFFAOYSA-N
XLogP2.10
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(5,6-dimethyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxylic acid (CID 94075570) is 1-(5,6-dimethyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(5,6-dimethyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(5,6-dimethyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxylic acid is Cc1nc(C(C)C)nc(-n2ccc(C(=O)O)n2)c1C.
What is the InChIKey of 1-(5,6-dimethyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxylic acid?
The InChIKey is JDTGAULURLLNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-7(2)11-14-9(4)8(3)12(15-11)17-6-5-10(16-17)13(18)19/h5-7H,1-4H3,(H,18,19).
What are the key properties of 1-(5,6-dimethyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxylic acid?
1-(5,6-dimethyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxylic acid has a molecular weight of 260.30 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 94075570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).