1-methyl-3-(propan-2-ylcarbamoyl)pyrazole-4-carboxylic acid

C9H13N3O3 — CID 15679497

IUPAC1-methyl-3-(propan-2-ylcarbamoyl)pyrazole-4-carboxylic acid
SMILESCC(C)NC(=O)c1nn(C)cc1C(=O)O
InChIInChI=1S/C9H13N3O3/c1-5(2)10-8(13)7-6(9(14)15)4-12(3)11-7/h4-5H,1-3H3,(H,10,13)(H,14,15)
InChIKeyLLUGMLRWXKXEQH-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.26
Rot. Bonds3

About 1-methyl-3-(propan-2-ylcarbamoyl)pyrazole-4-carboxylic acid

1-methyl-3-(propan-2-ylcarbamoyl)pyrazole-4-carboxylic acid (PubChem CID 15679497) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 1-methyl-3-(propan-2-ylcarbamoyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-(propan-2-ylcarbamoyl)pyrazole-4-carboxylic acid
PubChem CID15679497
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name1-methyl-3-(propan-2-ylcarbamoyl)pyrazole-4-carboxylic acid
SMILESCC(C)NC(=O)c1nn(C)cc1C(=O)O
InChIInChI=1S/C9H13N3O3/c1-5(2)10-8(13)7-6(9(14)15)4-12(3)11-7/h4-5H,1-3H3,(H,10,13)(H,14,15)
InChIKeyLLUGMLRWXKXEQH-UHFFFAOYSA-N
XLogP0.26
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(propan-2-ylcarbamoyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-3-(propan-2-ylcarbamoyl)pyrazole-4-carboxylic acid (CID 15679497) is 1-methyl-3-(propan-2-ylcarbamoyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-3-(propan-2-ylcarbamoyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-3-(propan-2-ylcarbamoyl)pyrazole-4-carboxylic acid is CC(C)NC(=O)c1nn(C)cc1C(=O)O.
What is the InChIKey of 1-methyl-3-(propan-2-ylcarbamoyl)pyrazole-4-carboxylic acid?
The InChIKey is LLUGMLRWXKXEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-5(2)10-8(13)7-6(9(14)15)4-12(3)11-7/h4-5H,1-3H3,(H,10,13)(H,14,15).
What are the key properties of 1-methyl-3-(propan-2-ylcarbamoyl)pyrazole-4-carboxylic acid?
1-methyl-3-(propan-2-ylcarbamoyl)pyrazole-4-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(propan-2-ylcarbamoyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 15679497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).