5-(1-acetamidoethyl)-1H-pyrazole-3-carboxylic acid

C8H11N3O3 — CID 167718756

IUPAC5-(1-acetamidoethyl)-1H-pyrazole-3-carboxylic acid
SMILESCC(=O)NC(C)c1cc(C(=O)O)n[nH]1
InChIInChI=1S/C8H11N3O3/c1-4(9-5(2)12)6-3-7(8(13)14)11-10-6/h3-4H,1-2H3,(H,9,12)(H,10,11)(H,13,14)
InChIKeyVTNCFJBTEDDKTF-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.31
Rot. Bonds3

About 5-(1-acetamidoethyl)-1H-pyrazole-3-carboxylic acid

5-(1-acetamidoethyl)-1H-pyrazole-3-carboxylic acid (PubChem CID 167718756) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 5-(1-acetamidoethyl)-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(1-acetamidoethyl)-1H-pyrazole-3-carboxylic acid
PubChem CID167718756
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name5-(1-acetamidoethyl)-1H-pyrazole-3-carboxylic acid
SMILESCC(=O)NC(C)c1cc(C(=O)O)n[nH]1
InChIInChI=1S/C8H11N3O3/c1-4(9-5(2)12)6-3-7(8(13)14)11-10-6/h3-4H,1-2H3,(H,9,12)(H,10,11)(H,13,14)
InChIKeyVTNCFJBTEDDKTF-UHFFFAOYSA-N
XLogP0.31
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-acetamidoethyl)-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-(1-acetamidoethyl)-1H-pyrazole-3-carboxylic acid (CID 167718756) is 5-(1-acetamidoethyl)-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(1-acetamidoethyl)-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(1-acetamidoethyl)-1H-pyrazole-3-carboxylic acid is CC(=O)NC(C)c1cc(C(=O)O)n[nH]1.
What is the InChIKey of 5-(1-acetamidoethyl)-1H-pyrazole-3-carboxylic acid?
The InChIKey is VTNCFJBTEDDKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-4(9-5(2)12)6-3-7(8(13)14)11-10-6/h3-4H,1-2H3,(H,9,12)(H,10,11)(H,13,14).
What are the key properties of 5-(1-acetamidoethyl)-1H-pyrazole-3-carboxylic acid?
5-(1-acetamidoethyl)-1H-pyrazole-3-carboxylic acid has a molecular weight of 197.19 g/mol, XLogP of 0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-acetamidoethyl)-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 167718756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).