(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione

C12H8N4O3 — CID 143991488

IUPAC(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@H](C#Cc2ccc3c(=O)[nH][nH]c3c2)N1
InChIInChI=1S/C12H8N4O3/c17-10-7-3-1-6(5-9(7)15-16-10)2-4-8-11(18)14-12(19)13-8/h1,3,5,8H,(H2,15,16,17)(H2,13,14,18,19)/t8-/m0/s1
InChIKeyLTZUZVGAVXZUBA-QMMMGPOBSA-N
MW256.22 g/mol
LogP-0.58
Rot. Bonds

About (5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione

(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione (PubChem CID 143991488) has the molecular formula C12H8N4O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is (5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione
PubChem CID143991488
Molecular FormulaC12H8N4O3
Molecular Weight256.22 g/mol
Exact Mass256.06
IUPAC Name(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@H](C#Cc2ccc3c(=O)[nH][nH]c3c2)N1
InChIInChI=1S/C12H8N4O3/c17-10-7-3-1-6(5-9(7)15-16-10)2-4-8-11(18)14-12(19)13-8/h1,3,5,8H,(H2,15,16,17)(H2,13,14,18,19)/t8-/m0/s1
InChIKeyLTZUZVGAVXZUBA-QMMMGPOBSA-N
XLogP-0.58
TPSA106.85 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-1H-indazol-3-one
CID 97931940
N-methyl-3-oxo-2-propan-2-yl-1H-indazole-6-carboxamide
CID 176433089
(5S)-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione
CID 143990703
3-oxo-N-propyl-1H-indazole-2-carboxamide
CID 11252966
3-oxo-N-pentyl-1H-indazole-2-carboxamide
CID 11322587
N-methyl-3-oxo-1H-indazole-2-carboxamide
CID 12701768
5-methyl-5-[(5-methyl-3-oxo-1H-indazol-2-yl)methyl]imidazolidine-2,4-dione
CID 57532068
N-butyl-3-oxo-1H-indazole-2-carboxamide
CID 58710820
N-hexyl-3-oxo-1H-indazole-2-carboxamide
CID 58710824
N-(2-methylhexan-3-yl)-3-oxo-1H-indazole-2-carboxamide
CID 70969018
N-hexan-2-yl-3-oxo-1H-indazole-2-carboxamide
CID 70969054
5-[2-(3-Oxo-1,2-dihydroindazol-6-yl)ethenyl]imidazolidine-2,4-dione
CID 89070316

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione (CID 143991488) is (5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione is O=C1NC(=O)[C@H](C#Cc2ccc3c(=O)[nH][nH]c3c2)N1.
What is the InChIKey of (5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is LTZUZVGAVXZUBA-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H8N4O3/c17-10-7-3-1-6(5-9(7)15-16-10)2-4-8-11(18)14-12(19)13-8/h1,3,5,8H,(H2,15,16,17)(H2,13,14,18,19)/t8-/m0/s1.
What are the key properties of (5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione?
(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 256.22 g/mol, XLogP of -0.58, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 143991488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).