1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine-3-carboxylic acid

C8H11N3O2 — CID 83862837

IUPAC1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2c1CCNCC2
InChIInChI=1S/C8H11N3O2/c12-8(13)7-5-1-3-9-4-2-6(5)10-11-7/h9H,1-4H2,(H,10,11)(H,12,13)
InChIKeyUXPXGNPPQXLIOT-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.20
Rot. Bonds1

About 1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine-3-carboxylic acid

1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine-3-carboxylic acid (PubChem CID 83862837) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine-3-carboxylic acid.

Molecular Properties

Compound Name1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine-3-carboxylic acid
PubChem CID83862837
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2c1CCNCC2
InChIInChI=1S/C8H11N3O2/c12-8(13)7-5-1-3-9-4-2-6(5)10-11-7/h9H,1-4H2,(H,10,11)(H,12,13)
InChIKeyUXPXGNPPQXLIOT-UHFFFAOYSA-N
XLogP-0.20
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine-3-carboxylic acid?
The IUPAC name of 1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine-3-carboxylic acid (CID 83862837) is 1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine-3-carboxylic acid.
What is the SMILES notation for 1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine-3-carboxylic acid?
The canonical SMILES for 1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine-3-carboxylic acid is O=C(O)c1n[nH]c2c1CCNCC2.
What is the InChIKey of 1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine-3-carboxylic acid?
The InChIKey is UXPXGNPPQXLIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c12-8(13)7-5-1-3-9-4-2-6(5)10-11-7/h9H,1-4H2,(H,10,11)(H,12,13).
What are the key properties of 1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine-3-carboxylic acid?
1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine-3-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of -0.20, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine-3-carboxylic acid is sourced from PubChem (CID 83862837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).