5-methoxy-1-propan-2-ylpyrazole-3-carboxylic acid

C8H12N2O3 — CID 83864411

IUPAC5-methoxy-1-propan-2-ylpyrazole-3-carboxylic acid
SMILESCOc1cc(C(=O)O)nn1C(C)C
InChIInChI=1S/C8H12N2O3/c1-5(2)10-7(13-3)4-6(9-10)8(11)12/h4-5H,1-3H3,(H,11,12)
InChIKeyKRTGOPZPKUTYGX-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.17
Rot. Bonds3

About 5-methoxy-1-propan-2-ylpyrazole-3-carboxylic acid

5-methoxy-1-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 83864411) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 5-methoxy-1-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-1-propan-2-ylpyrazole-3-carboxylic acid
PubChem CID83864411
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name5-methoxy-1-propan-2-ylpyrazole-3-carboxylic acid
SMILESCOc1cc(C(=O)O)nn1C(C)C
InChIInChI=1S/C8H12N2O3/c1-5(2)10-7(13-3)4-6(9-10)8(11)12/h4-5H,1-3H3,(H,11,12)
InChIKeyKRTGOPZPKUTYGX-UHFFFAOYSA-N
XLogP1.17
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-propan-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 5-methoxy-1-propan-2-ylpyrazole-3-carboxylic acid (CID 83864411) is 5-methoxy-1-propan-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methoxy-1-propan-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-methoxy-1-propan-2-ylpyrazole-3-carboxylic acid is COc1cc(C(=O)O)nn1C(C)C.
What is the InChIKey of 5-methoxy-1-propan-2-ylpyrazole-3-carboxylic acid?
The InChIKey is KRTGOPZPKUTYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-5(2)10-7(13-3)4-6(9-10)8(11)12/h4-5H,1-3H3,(H,11,12).
What are the key properties of 5-methoxy-1-propan-2-ylpyrazole-3-carboxylic acid?
5-methoxy-1-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 83864411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).