2-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one

C18H20BrN5O2 — CID 53165292

IUPAC2-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
SMILESO=C1NCCCn2nc(C3CCN(C(=O)c4cncc(Br)c4)CC3)cc21
InChIInChI=1S/C18H20BrN5O2/c19-14-8-13(10-20-11-14)18(26)23-6-2-12(3-7-23)15-9-16-17(25)21-4-1-5-24(16)22-15/h8-12H,1-7H2,(H,21,25)
InChIKeyIQNIVXDUTYXKRS-UHFFFAOYSA-N
MW418.30 g/mol
LogP2.19
Rot. Bonds2

About 2-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one

2-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one (PubChem CID 53165292) has the molecular formula C18H20BrN5O2 and a molecular weight of 418.30 g/mol. Its IUPAC name is 2-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name2-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
PubChem CID53165292
Molecular FormulaC18H20BrN5O2
Molecular Weight418.30 g/mol
Exact Mass417.08
IUPAC Name2-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
SMILESO=C1NCCCn2nc(C3CCN(C(=O)c4cncc(Br)c4)CC3)cc21
InChIInChI=1S/C18H20BrN5O2/c19-14-8-13(10-20-11-14)18(26)23-6-2-12(3-7-23)15-9-16-17(25)21-4-1-5-24(16)22-15/h8-12H,1-7H2,(H,21,25)
InChIKeyIQNIVXDUTYXKRS-UHFFFAOYSA-N
XLogP2.19
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?
The IUPAC name of 2-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one (CID 53165292) is 2-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one.
What is the SMILES notation for 2-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?
The canonical SMILES for 2-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one is O=C1NCCCn2nc(C3CCN(C(=O)c4cncc(Br)c4)CC3)cc21.
What is the InChIKey of 2-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?
The InChIKey is IQNIVXDUTYXKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O2/c19-14-8-13(10-20-11-14)18(26)23-6-2-12(3-7-23)15-9-16-17(25)21-4-1-5-24(16)22-15/h8-12H,1-7H2,(H,21,25).
What are the key properties of 2-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?
2-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one has a molecular weight of 418.30 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one is sourced from PubChem (CID 53165292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).