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4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid

C13H21N3O2 — CID 165476081

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid
SMILESCCN(CC)C1CCCCn2nc(C(=O)O)cc21
InChIInChI=1S/C13H21N3O2/c1-3-15(4-2)11-7-5-6-8-16-12(11)9-10(14-16)13(17)18/h9,11H,3-8H2,1-2H3,(H,17,18)
InChIKeyQBSHTXLQFCJILE-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.15
Rot. Bonds4

About 4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid

4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid (PubChem CID 165476081) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid.

Molecular Properties

Compound Name4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid
PubChem CID165476081
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid
SMILESCCN(CC)C1CCCCn2nc(C(=O)O)cc21
InChIInChI=1S/C13H21N3O2/c1-3-15(4-2)11-7-5-6-8-16-12(11)9-10(14-16)13(17)18/h9,11H,3-8H2,1-2H3,(H,17,18)
InChIKeyQBSHTXLQFCJILE-UHFFFAOYSA-N
XLogP2.15
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid?
The IUPAC name of 4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid (CID 165476081) is 4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid.
What is the SMILES notation for 4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid?
The canonical SMILES for 4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid is CCN(CC)C1CCCCn2nc(C(=O)O)cc21.
What is the InChIKey of 4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid?
The InChIKey is QBSHTXLQFCJILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-3-15(4-2)11-7-5-6-8-16-12(11)9-10(14-16)13(17)18/h9,11H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid?
4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid is sourced from PubChem (CID 165476081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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