3-cyclopentyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide

C13H20N4O — CID 3984065

IUPAC3-cyclopentyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide
SMILESNC(=O)n1nc(C2CCCC2)c2c1NCCCC2
InChIInChI=1S/C13H20N4O/c14-13(18)17-12-10(7-3-4-8-15-12)11(16-17)9-5-1-2-6-9/h9,15H,1-8H2,(H2,14,18)
InChIKeyCTYFXMMJRSTGPI-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.22
Rot. Bonds1

About 3-cyclopentyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide

3-cyclopentyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide (PubChem CID 3984065) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-cyclopentyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide.

Molecular Properties

Compound Name3-cyclopentyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide
PubChem CID3984065
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name3-cyclopentyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide
SMILESNC(=O)n1nc(C2CCCC2)c2c1NCCCC2
InChIInChI=1S/C13H20N4O/c14-13(18)17-12-10(7-3-4-8-15-12)11(16-17)9-5-1-2-6-9/h9,15H,1-8H2,(H2,14,18)
InChIKeyCTYFXMMJRSTGPI-UHFFFAOYSA-N
XLogP2.22
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide?
The IUPAC name of 3-cyclopentyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide (CID 3984065) is 3-cyclopentyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide.
What is the SMILES notation for 3-cyclopentyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide?
The canonical SMILES for 3-cyclopentyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide is NC(=O)n1nc(C2CCCC2)c2c1NCCCC2.
What is the InChIKey of 3-cyclopentyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide?
The InChIKey is CTYFXMMJRSTGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c14-13(18)17-12-10(7-3-4-8-15-12)11(16-17)9-5-1-2-6-9/h9,15H,1-8H2,(H2,14,18).
What are the key properties of 3-cyclopentyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide?
3-cyclopentyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide has a molecular weight of 248.33 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide is sourced from PubChem (CID 3984065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).