1-propylpyrazole-4-carboxylic acid

C7H10N2O2 — CID 6485386

IUPAC1-propylpyrazole-4-carboxylic acid
SMILESCCCn1cc(C(=O)O)cn1
InChIInChI=1S/C7H10N2O2/c1-2-3-9-5-6(4-8-9)7(10)11/h4-5H,2-3H2,1H3,(H,10,11)
InChIKeyVLQMAVVBCYNBQC-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.99
Rot. Bonds3

About 1-propylpyrazole-4-carboxylic acid

1-propylpyrazole-4-carboxylic acid (PubChem CID 6485386) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 1-propylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-propylpyrazole-4-carboxylic acid
PubChem CID6485386
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name1-propylpyrazole-4-carboxylic acid
SMILESCCCn1cc(C(=O)O)cn1
InChIInChI=1S/C7H10N2O2/c1-2-3-9-5-6(4-8-9)7(10)11/h4-5H,2-3H2,1H3,(H,10,11)
InChIKeyVLQMAVVBCYNBQC-UHFFFAOYSA-N
XLogP0.99
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propylpyrazole-4-carboxylic acid?
The IUPAC name of 1-propylpyrazole-4-carboxylic acid (CID 6485386) is 1-propylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-propylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-propylpyrazole-4-carboxylic acid is CCCn1cc(C(=O)O)cn1.
What is the InChIKey of 1-propylpyrazole-4-carboxylic acid?
The InChIKey is VLQMAVVBCYNBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-2-3-9-5-6(4-8-9)7(10)11/h4-5H,2-3H2,1H3,(H,10,11).
What are the key properties of 1-propylpyrazole-4-carboxylic acid?
1-propylpyrazole-4-carboxylic acid has a molecular weight of 154.17 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylpyrazole-4-carboxylic acid is sourced from PubChem (CID 6485386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).