3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxylic acid

C9H14N2O2 — CID 5230054

IUPAC3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxylic acid
SMILESCc1nn(C(C)C)c(C)c1C(=O)O
InChIInChI=1S/C9H14N2O2/c1-5(2)11-7(4)8(9(12)13)6(3)10-11/h5H,1-4H3,(H,12,13)
InChIKeyYLPYLNUXWGDQAG-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.78
Rot. Bonds2

About 3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxylic acid

3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxylic acid (PubChem CID 5230054) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxylic acid
PubChem CID5230054
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxylic acid
SMILESCc1nn(C(C)C)c(C)c1C(=O)O
InChIInChI=1S/C9H14N2O2/c1-5(2)11-7(4)8(9(12)13)6(3)10-11/h5H,1-4H3,(H,12,13)
InChIKeyYLPYLNUXWGDQAG-UHFFFAOYSA-N
XLogP1.78
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxylic acid (CID 5230054) is 3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxylic acid is Cc1nn(C(C)C)c(C)c1C(=O)O.
What is the InChIKey of 3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxylic acid?
The InChIKey is YLPYLNUXWGDQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-5(2)11-7(4)8(9(12)13)6(3)10-11/h5H,1-4H3,(H,12,13).
What are the key properties of 3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxylic acid?
3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 5230054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).