5-(but-3-enoxymethyl)-1-methylpyrazole-4-carboxylic acid

C10H14N2O3 — CID 116629666

IUPAC5-(but-3-enoxymethyl)-1-methylpyrazole-4-carboxylic acid
SMILESC=CCCOCc1c(C(=O)O)cnn1C
InChIInChI=1S/C10H14N2O3/c1-3-4-5-15-7-9-8(10(13)14)6-11-12(9)2/h3,6H,1,4-5,7H2,2H3,(H,13,14)
InChIKeyRARFJKLXRLPUNT-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.21
Rot. Bonds6

About 5-(but-3-enoxymethyl)-1-methylpyrazole-4-carboxylic acid

5-(but-3-enoxymethyl)-1-methylpyrazole-4-carboxylic acid (PubChem CID 116629666) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 5-(but-3-enoxymethyl)-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(but-3-enoxymethyl)-1-methylpyrazole-4-carboxylic acid
PubChem CID116629666
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name5-(but-3-enoxymethyl)-1-methylpyrazole-4-carboxylic acid
SMILESC=CCCOCc1c(C(=O)O)cnn1C
InChIInChI=1S/C10H14N2O3/c1-3-4-5-15-7-9-8(10(13)14)6-11-12(9)2/h3,6H,1,4-5,7H2,2H3,(H,13,14)
InChIKeyRARFJKLXRLPUNT-UHFFFAOYSA-N
XLogP1.21
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(but-3-enoxymethyl)-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(but-3-enoxymethyl)-1-methylpyrazole-4-carboxylic acid (CID 116629666) is 5-(but-3-enoxymethyl)-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(but-3-enoxymethyl)-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(but-3-enoxymethyl)-1-methylpyrazole-4-carboxylic acid is C=CCCOCc1c(C(=O)O)cnn1C.
What is the InChIKey of 5-(but-3-enoxymethyl)-1-methylpyrazole-4-carboxylic acid?
The InChIKey is RARFJKLXRLPUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-3-4-5-15-7-9-8(10(13)14)6-11-12(9)2/h3,6H,1,4-5,7H2,2H3,(H,13,14).
What are the key properties of 5-(but-3-enoxymethyl)-1-methylpyrazole-4-carboxylic acid?
5-(but-3-enoxymethyl)-1-methylpyrazole-4-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(but-3-enoxymethyl)-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116629666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).