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

C8H10ClN3O3 — CID 110480863

IUPAC5-(3-chloropropanoylamino)-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1NC(=O)CCCl
InChIInChI=1S/C8H10ClN3O3/c1-12-7(11-6(13)2-3-9)5(4-10-12)8(14)15/h4H,2-3H2,1H3,(H,11,13)(H,14,15)
InChIKeyVMZQOAOXUUESDK-UHFFFAOYSA-N
MW231.64 g/mol
LogP0.69
Rot. Bonds4

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

5-(3-chloropropanoylamino)-1-methylpyrazole-4-carboxylic acid (PubChem CID 110480863) has the molecular formula C8H10ClN3O3 and a molecular weight of 231.64 g/mol. Its IUPAC name is 5-(3-chloropropanoylamino)-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloropropanoylamino)-1-methylpyrazole-4-carboxylic acid
PubChem CID110480863
Molecular FormulaC8H10ClN3O3
Molecular Weight231.64 g/mol
Exact Mass231.04
IUPAC Name5-(3-chloropropanoylamino)-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1NC(=O)CCCl
InChIInChI=1S/C8H10ClN3O3/c1-12-7(11-6(13)2-3-9)5(4-10-12)8(14)15/h4H,2-3H2,1H3,(H,11,13)(H,14,15)
InChIKeyVMZQOAOXUUESDK-UHFFFAOYSA-N
XLogP0.69
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropropanoylamino)-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(3-chloropropanoylamino)-1-methylpyrazole-4-carboxylic acid (CID 110480863) is 5-(3-chloropropanoylamino)-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-chloropropanoylamino)-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(3-chloropropanoylamino)-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1NC(=O)CCCl.
What is the InChIKey of 5-(3-chloropropanoylamino)-1-methylpyrazole-4-carboxylic acid?
The InChIKey is VMZQOAOXUUESDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O3/c1-12-7(11-6(13)2-3-9)5(4-10-12)8(14)15/h4H,2-3H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 5-(3-chloropropanoylamino)-1-methylpyrazole-4-carboxylic acid?
5-(3-chloropropanoylamino)-1-methylpyrazole-4-carboxylic acid has a molecular weight of 231.64 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropropanoylamino)-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 110480863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).