1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carboxylic acid

C13H16N4O2 — CID 43324259

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carboxylic acid
SMILESCc1cc(C)nc(-n2cc(C(=O)O)c(C(C)C)n2)n1
InChIInChI=1S/C13H16N4O2/c1-7(2)11-10(12(18)19)6-17(16-11)13-14-8(3)5-9(4)15-13/h5-7H,1-4H3,(H,18,19)
InChIKeyNPBXBBAUERRGNW-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.10
Rot. Bonds3

About 1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carboxylic acid

1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carboxylic acid (PubChem CID 43324259) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carboxylic acid
PubChem CID43324259
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carboxylic acid
SMILESCc1cc(C)nc(-n2cc(C(=O)O)c(C(C)C)n2)n1
InChIInChI=1S/C13H16N4O2/c1-7(2)11-10(12(18)19)6-17(16-11)13-14-8(3)5-9(4)15-13/h5-7H,1-4H3,(H,18,19)
InChIKeyNPBXBBAUERRGNW-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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Related Compounds

5-(propan-2-yl)-1-(5-(trifluoromethyl)pyridin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 25312759
5-Methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 16777624
5-methyl-1-(4-methylpyridin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 24253044
5-Ethyl-1-(2-pyridinyl)-1H-pyrazole-4-carboxylic acid
CID 25313256
2-(Dimethylamino)-4-(propan-2-yl)pyrimidine-5-carboxylic acid
CID 10727114
2-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 75533536
5-methyl-1-(pyrimidin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 60866148
4-Isopropyl-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 61701859
(1-Cyclopropylcyclopropyl) 1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazole-4-carboxylate
CID 84586070
3-[(3R)-1-[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124681902
[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 138000851
[1-(4,6-Dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
CID 138000911

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carboxylic acid (CID 43324259) is 1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carboxylic acid is Cc1cc(C)nc(-n2cc(C(=O)O)c(C(C)C)n2)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carboxylic acid?
The InChIKey is NPBXBBAUERRGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-7(2)11-10(12(18)19)6-17(16-11)13-14-8(3)5-9(4)15-13/h5-7H,1-4H3,(H,18,19).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carboxylic acid?
1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-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-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 43324259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).