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

C13H13N5O2 — CID 117430777

IUPAC1-[3-(3-amino-1H-pyrazol-5-yl)phenyl]piperazine-2,3-dione
SMILESNc1cc(-c2cccc(N3CCNC(=O)C3=O)c2)[nH]n1
InChIInChI=1S/C13H13N5O2/c14-11-7-10(16-17-11)8-2-1-3-9(6-8)18-5-4-15-12(19)13(18)20/h1-3,6-7H,4-5H2,(H,15,19)(H3,14,16,17)
InChIKeyWSPVSUMNBRXGJG-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.12
Rot. Bonds2

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

1-[3-(3-amino-1H-pyrazol-5-yl)phenyl]piperazine-2,3-dione (PubChem CID 117430777) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-[3-(3-amino-1H-pyrazol-5-yl)phenyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[3-(3-amino-1H-pyrazol-5-yl)phenyl]piperazine-2,3-dione
PubChem CID117430777
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name1-[3-(3-amino-1H-pyrazol-5-yl)phenyl]piperazine-2,3-dione
SMILESNc1cc(-c2cccc(N3CCNC(=O)C3=O)c2)[nH]n1
InChIInChI=1S/C13H13N5O2/c14-11-7-10(16-17-11)8-2-1-3-9(6-8)18-5-4-15-12(19)13(18)20/h1-3,6-7H,4-5H2,(H,15,19)(H3,14,16,17)
InChIKeyWSPVSUMNBRXGJG-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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Related Compounds

1-[3-[1-(aminomethyl)cyclohexyl]phenyl]piperazine-2,3-dione
CID 117485632
1-[3-(4-aminobutan-2-yl)phenyl]piperazine-2,3-dione
CID 117407640
5-(3-ethylphenyl)-1H-pyrazol-3-amine
CID 117280888
5-(3-cyclopentylphenyl)-1H-pyrazol-3-amine
CID 117327434
5-pyridin-3-yl-1H-pyrazol-3-amine;hydrochloride
CID 47002499
1-[4-(3-amino-1H-pyrazol-5-yl)phenyl]-4-methylpiperazin-2-one
CID 117431151
1-[2-(5-amino-1H-pyrazol-4-yl)phenyl]piperazine-2,3-dione
CID 117430771
3-[4-(3-amino-1H-pyrazol-5-yl)phenyl]-4-methyl-1H-imidazol-2-one
CID 117390947
1-[4-[(methoxyamino)methyl]phenyl]piperazine-2,3-dione
CID 117375750
1-(4-bromo-2-methylphenyl)piperazine-2,3-dione
CID 117026260
5-[3-(2-methoxypropan-2-yl)phenyl]-1H-pyrazol-3-amine
CID 115111516
5-(3-pyrrolidin-1-ylphenyl)-1H-pyrazole
CID 141365895

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-amino-1H-pyrazol-5-yl)phenyl]piperazine-2,3-dione?
The IUPAC name of 1-[3-(3-amino-1H-pyrazol-5-yl)phenyl]piperazine-2,3-dione (CID 117430777) is 1-[3-(3-amino-1H-pyrazol-5-yl)phenyl]piperazine-2,3-dione.
What is the SMILES notation for 1-[3-(3-amino-1H-pyrazol-5-yl)phenyl]piperazine-2,3-dione?
The canonical SMILES for 1-[3-(3-amino-1H-pyrazol-5-yl)phenyl]piperazine-2,3-dione is Nc1cc(-c2cccc(N3CCNC(=O)C3=O)c2)[nH]n1.
What is the InChIKey of 1-[3-(3-amino-1H-pyrazol-5-yl)phenyl]piperazine-2,3-dione?
The InChIKey is WSPVSUMNBRXGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c14-11-7-10(16-17-11)8-2-1-3-9(6-8)18-5-4-15-12(19)13(18)20/h1-3,6-7H,4-5H2,(H,15,19)(H3,14,16,17).
What are the key properties of 1-[3-(3-amino-1H-pyrazol-5-yl)phenyl]piperazine-2,3-dione?
1-[3-(3-amino-1H-pyrazol-5-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-[3-(3-amino-1H-pyrazol-5-yl)phenyl]piperazine-2,3-dione is sourced from PubChem (CID 117430777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).