5-methyl-1-propylpyrazole-4-carboxylic acid

C8H12N2O2 — CID 646418

IUPAC5-methyl-1-propylpyrazole-4-carboxylic acid
SMILESCCCn1ncc(C(=O)O)c1C
InChIInChI=1S/C8H12N2O2/c1-3-4-10-6(2)7(5-9-10)8(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyPIOSFPCYOZWBLH-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.30
Rot. Bonds3

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

5-methyl-1-propylpyrazole-4-carboxylic acid (PubChem CID 646418) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 5-methyl-1-propylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-propylpyrazole-4-carboxylic acid
PubChem CID646418
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name5-methyl-1-propylpyrazole-4-carboxylic acid
SMILESCCCn1ncc(C(=O)O)c1C
InChIInChI=1S/C8H12N2O2/c1-3-4-10-6(2)7(5-9-10)8(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyPIOSFPCYOZWBLH-UHFFFAOYSA-N
XLogP1.30
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-propylpyrazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-propylpyrazole-4-carboxylic acid (CID 646418) is 5-methyl-1-propylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-propylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-propylpyrazole-4-carboxylic acid is CCCn1ncc(C(=O)O)c1C.
What is the InChIKey of 5-methyl-1-propylpyrazole-4-carboxylic acid?
The InChIKey is PIOSFPCYOZWBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-4-10-6(2)7(5-9-10)8(11)12/h5H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 5-methyl-1-propylpyrazole-4-carboxylic acid?
5-methyl-1-propylpyrazole-4-carboxylic acid has a molecular weight of 168.20 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-propylpyrazole-4-carboxylic acid is sourced from PubChem (CID 646418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).