1-[2-(5-amino-1H-pyrazol-4-yl)phenyl]piperazine-2,3-dione

C13H13N5O2 — CID 117430771

IUPAC1-[2-(5-amino-1H-pyrazol-4-yl)phenyl]piperazine-2,3-dione
SMILESNc1[nH]ncc1-c1ccccc1N1CCNC(=O)C1=O
InChIInChI=1S/C13H13N5O2/c14-11-9(7-16-17-11)8-3-1-2-4-10(8)18-6-5-15-12(19)13(18)20/h1-4,7H,5-6H2,(H,15,19)(H3,14,16,17)
InChIKeyIJBDNMXPJKKQND-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.12
Rot. Bonds2

About 1-[2-(5-amino-1H-pyrazol-4-yl)phenyl]piperazine-2,3-dione

1-[2-(5-amino-1H-pyrazol-4-yl)phenyl]piperazine-2,3-dione (PubChem CID 117430771) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-[2-(5-amino-1H-pyrazol-4-yl)phenyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[2-(5-amino-1H-pyrazol-4-yl)phenyl]piperazine-2,3-dione
PubChem CID117430771
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name1-[2-(5-amino-1H-pyrazol-4-yl)phenyl]piperazine-2,3-dione
SMILESNc1[nH]ncc1-c1ccccc1N1CCNC(=O)C1=O
InChIInChI=1S/C13H13N5O2/c14-11-9(7-16-17-11)8-3-1-2-4-10(8)18-6-5-15-12(19)13(18)20/h1-4,7H,5-6H2,(H,15,19)(H3,14,16,17)
InChIKeyIJBDNMXPJKKQND-UHFFFAOYSA-N
XLogP0.12
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-amino-1H-pyrazol-4-yl)phenyl]piperazine-2,3-dione?
The IUPAC name of 1-[2-(5-amino-1H-pyrazol-4-yl)phenyl]piperazine-2,3-dione (CID 117430771) is 1-[2-(5-amino-1H-pyrazol-4-yl)phenyl]piperazine-2,3-dione.
What is the SMILES notation for 1-[2-(5-amino-1H-pyrazol-4-yl)phenyl]piperazine-2,3-dione?
The canonical SMILES for 1-[2-(5-amino-1H-pyrazol-4-yl)phenyl]piperazine-2,3-dione is Nc1[nH]ncc1-c1ccccc1N1CCNC(=O)C1=O.
What is the InChIKey of 1-[2-(5-amino-1H-pyrazol-4-yl)phenyl]piperazine-2,3-dione?
The InChIKey is IJBDNMXPJKKQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c14-11-9(7-16-17-11)8-3-1-2-4-10(8)18-6-5-15-12(19)13(18)20/h1-4,7H,5-6H2,(H,15,19)(H3,14,16,17).
What are the key properties of 1-[2-(5-amino-1H-pyrazol-4-yl)phenyl]piperazine-2,3-dione?
1-[2-(5-amino-1H-pyrazol-4-yl)phenyl]piperazine-2,3-dione has a molecular weight of 271.28 g/mol, XLogP of 0.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-amino-1H-pyrazol-4-yl)phenyl]piperazine-2,3-dione is sourced from PubChem (CID 117430771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).