4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-3-ethylpiperazine-2,6-dione

C9H13N5O4S — CID 66067321

IUPAC4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1S(=O)(=O)c1cn[nH]c1N
InChIInChI=1S/C9H13N5O4S/c1-2-5-9(16)12-7(15)4-14(5)19(17,18)6-3-11-13-8(6)10/h3,5H,2,4H2,1H3,(H3,10,11,13)(H,12,15,16)
InChIKeyLVPBJTFIOCVZID-UHFFFAOYSA-N
MW287.30 g/mol
LogP-1.58
Rot. Bonds3

About 4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-3-ethylpiperazine-2,6-dione

4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-3-ethylpiperazine-2,6-dione (PubChem CID 66067321) has the molecular formula C9H13N5O4S and a molecular weight of 287.30 g/mol. Its IUPAC name is 4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-3-ethylpiperazine-2,6-dione
PubChem CID66067321
Molecular FormulaC9H13N5O4S
Molecular Weight287.30 g/mol
Exact Mass287.07
IUPAC Name4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1S(=O)(=O)c1cn[nH]c1N
InChIInChI=1S/C9H13N5O4S/c1-2-5-9(16)12-7(15)4-14(5)19(17,18)6-3-11-13-8(6)10/h3,5H,2,4H2,1H3,(H3,10,11,13)(H,12,15,16)
InChIKeyLVPBJTFIOCVZID-UHFFFAOYSA-N
XLogP-1.58
TPSA138.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-3-ethylpiperazine-2,6-dione (CID 66067321) is 4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1S(=O)(=O)c1cn[nH]c1N.
What is the InChIKey of 4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-3-ethylpiperazine-2,6-dione?
The InChIKey is LVPBJTFIOCVZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O4S/c1-2-5-9(16)12-7(15)4-14(5)19(17,18)6-3-11-13-8(6)10/h3,5H,2,4H2,1H3,(H3,10,11,13)(H,12,15,16).
What are the key properties of 4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-3-ethylpiperazine-2,6-dione?
4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-3-ethylpiperazine-2,6-dione has a molecular weight of 287.30 g/mol, XLogP of -1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66067321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).