1-ethyl-7-oxo-2-(2-propylpyrazol-3-yl)azepane-3-carboxylic acid

C15H23N3O3 — CID 114557657

IUPAC1-ethyl-7-oxo-2-(2-propylpyrazol-3-yl)azepane-3-carboxylic acid
SMILESCCCn1nccc1C1C(C(=O)O)CCCC(=O)N1CC
InChIInChI=1S/C15H23N3O3/c1-3-10-18-12(8-9-16-18)14-11(15(20)21)6-5-7-13(19)17(14)4-2/h8-9,11,14H,3-7,10H2,1-2H3,(H,20,21)
InChIKeyKCQRLLOJGXYZKB-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.07
Rot. Bonds5

About 1-ethyl-7-oxo-2-(2-propylpyrazol-3-yl)azepane-3-carboxylic acid

1-ethyl-7-oxo-2-(2-propylpyrazol-3-yl)azepane-3-carboxylic acid (PubChem CID 114557657) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-ethyl-7-oxo-2-(2-propylpyrazol-3-yl)azepane-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-7-oxo-2-(2-propylpyrazol-3-yl)azepane-3-carboxylic acid
PubChem CID114557657
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name1-ethyl-7-oxo-2-(2-propylpyrazol-3-yl)azepane-3-carboxylic acid
SMILESCCCn1nccc1C1C(C(=O)O)CCCC(=O)N1CC
InChIInChI=1S/C15H23N3O3/c1-3-10-18-12(8-9-16-18)14-11(15(20)21)6-5-7-13(19)17(14)4-2/h8-9,11,14H,3-7,10H2,1-2H3,(H,20,21)
InChIKeyKCQRLLOJGXYZKB-UHFFFAOYSA-N
XLogP2.07
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-oxo-2-(2-propylpyrazol-3-yl)azepane-3-carboxylic acid?
The IUPAC name of 1-ethyl-7-oxo-2-(2-propylpyrazol-3-yl)azepane-3-carboxylic acid (CID 114557657) is 1-ethyl-7-oxo-2-(2-propylpyrazol-3-yl)azepane-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-7-oxo-2-(2-propylpyrazol-3-yl)azepane-3-carboxylic acid?
The canonical SMILES for 1-ethyl-7-oxo-2-(2-propylpyrazol-3-yl)azepane-3-carboxylic acid is CCCn1nccc1C1C(C(=O)O)CCCC(=O)N1CC.
What is the InChIKey of 1-ethyl-7-oxo-2-(2-propylpyrazol-3-yl)azepane-3-carboxylic acid?
The InChIKey is KCQRLLOJGXYZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-10-18-12(8-9-16-18)14-11(15(20)21)6-5-7-13(19)17(14)4-2/h8-9,11,14H,3-7,10H2,1-2H3,(H,20,21).
What are the key properties of 1-ethyl-7-oxo-2-(2-propylpyrazol-3-yl)azepane-3-carboxylic acid?
1-ethyl-7-oxo-2-(2-propylpyrazol-3-yl)azepane-3-carboxylic acid has a molecular weight of 293.37 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-oxo-2-(2-propylpyrazol-3-yl)azepane-3-carboxylic acid is sourced from PubChem (CID 114557657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).