1-methyl-5-propoxypyrazole-4-carboxylic acid

C8H12N2O3 — CID 95732883

IUPAC1-methyl-5-propoxypyrazole-4-carboxylic acid
SMILESCCCOc1c(C(=O)O)cnn1C
InChIInChI=1S/C8H12N2O3/c1-3-4-13-7-6(8(11)12)5-9-10(7)2/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyHHHIQBMXBKXXIF-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.91
Rot. Bonds4

About 1-methyl-5-propoxypyrazole-4-carboxylic acid

1-methyl-5-propoxypyrazole-4-carboxylic acid (PubChem CID 95732883) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1-methyl-5-propoxypyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-propoxypyrazole-4-carboxylic acid
PubChem CID95732883
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name1-methyl-5-propoxypyrazole-4-carboxylic acid
SMILESCCCOc1c(C(=O)O)cnn1C
InChIInChI=1S/C8H12N2O3/c1-3-4-13-7-6(8(11)12)5-9-10(7)2/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyHHHIQBMXBKXXIF-UHFFFAOYSA-N
XLogP0.91
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-propoxypyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-propoxypyrazole-4-carboxylic acid (CID 95732883) is 1-methyl-5-propoxypyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-propoxypyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-propoxypyrazole-4-carboxylic acid is CCCOc1c(C(=O)O)cnn1C.
What is the InChIKey of 1-methyl-5-propoxypyrazole-4-carboxylic acid?
The InChIKey is HHHIQBMXBKXXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-3-4-13-7-6(8(11)12)5-9-10(7)2/h5H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 1-methyl-5-propoxypyrazole-4-carboxylic acid?
1-methyl-5-propoxypyrazole-4-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-propoxypyrazole-4-carboxylic acid is sourced from PubChem (CID 95732883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).