1-[2-(3-aminopyrazol-1-yl)ethyl]-1,4-diazepan-5-one

C10H17N5O — CID 63316447

IUPAC1-[2-(3-aminopyrazol-1-yl)ethyl]-1,4-diazepan-5-one
SMILESNc1ccn(CCN2CCNC(=O)CC2)n1
InChIInChI=1S/C10H17N5O/c11-9-1-5-15(13-9)8-7-14-4-2-10(16)12-3-6-14/h1,5H,2-4,6-8H2,(H2,11,13)(H,12,16)
InChIKeyHJDCGERGQWAQOA-UHFFFAOYSA-N
MW223.28 g/mol
LogP-0.71
Rot. Bonds3

About 1-[2-(3-aminopyrazol-1-yl)ethyl]-1,4-diazepan-5-one

1-[2-(3-aminopyrazol-1-yl)ethyl]-1,4-diazepan-5-one (PubChem CID 63316447) has the molecular formula C10H17N5O and a molecular weight of 223.28 g/mol. Its IUPAC name is 1-[2-(3-aminopyrazol-1-yl)ethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(3-aminopyrazol-1-yl)ethyl]-1,4-diazepan-5-one
PubChem CID63316447
Molecular FormulaC10H17N5O
Molecular Weight223.28 g/mol
Exact Mass223.14
IUPAC Name1-[2-(3-aminopyrazol-1-yl)ethyl]-1,4-diazepan-5-one
SMILESNc1ccn(CCN2CCNC(=O)CC2)n1
InChIInChI=1S/C10H17N5O/c11-9-1-5-15(13-9)8-7-14-4-2-10(16)12-3-6-14/h1,5H,2-4,6-8H2,(H2,11,13)(H,12,16)
InChIKeyHJDCGERGQWAQOA-UHFFFAOYSA-N
XLogP-0.71
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminopyrazol-1-yl)ethyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(3-aminopyrazol-1-yl)ethyl]-1,4-diazepan-5-one (CID 63316447) is 1-[2-(3-aminopyrazol-1-yl)ethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(3-aminopyrazol-1-yl)ethyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(3-aminopyrazol-1-yl)ethyl]-1,4-diazepan-5-one is Nc1ccn(CCN2CCNC(=O)CC2)n1.
What is the InChIKey of 1-[2-(3-aminopyrazol-1-yl)ethyl]-1,4-diazepan-5-one?
The InChIKey is HJDCGERGQWAQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O/c11-9-1-5-15(13-9)8-7-14-4-2-10(16)12-3-6-14/h1,5H,2-4,6-8H2,(H2,11,13)(H,12,16).
What are the key properties of 1-[2-(3-aminopyrazol-1-yl)ethyl]-1,4-diazepan-5-one?
1-[2-(3-aminopyrazol-1-yl)ethyl]-1,4-diazepan-5-one has a molecular weight of 223.28 g/mol, XLogP of -0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminopyrazol-1-yl)ethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63316447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).