5-(4-chlorobutyl)-1-methylpyrazole-3-carboxylic acid

C9H13ClN2O2 — CID 66958663

IUPAC5-(4-chlorobutyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1CCCCCl
InChIInChI=1S/C9H13ClN2O2/c1-12-7(4-2-3-5-10)6-8(11-12)9(13)14/h6H,2-5H2,1H3,(H,13,14)
InChIKeyZJYNNAHOCVZBPQ-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.68
Rot. Bonds5

About 5-(4-chlorobutyl)-1-methylpyrazole-3-carboxylic acid

5-(4-chlorobutyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 66958663) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 5-(4-chlorobutyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorobutyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID66958663
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name5-(4-chlorobutyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1CCCCCl
InChIInChI=1S/C9H13ClN2O2/c1-12-7(4-2-3-5-10)6-8(11-12)9(13)14/h6H,2-5H2,1H3,(H,13,14)
InChIKeyZJYNNAHOCVZBPQ-UHFFFAOYSA-N
XLogP1.68
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobutyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(4-chlorobutyl)-1-methylpyrazole-3-carboxylic acid (CID 66958663) is 5-(4-chlorobutyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-chlorobutyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(4-chlorobutyl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1CCCCCl.
What is the InChIKey of 5-(4-chlorobutyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is ZJYNNAHOCVZBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-12-7(4-2-3-5-10)6-8(11-12)9(13)14/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of 5-(4-chlorobutyl)-1-methylpyrazole-3-carboxylic acid?
5-(4-chlorobutyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 216.67 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobutyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 66958663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).