(8aR)-2-(1H-pyrazol-5-ylmethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

C11H14N4O2 — CID 99781573

IUPAC(8aR)-2-(1H-pyrazol-5-ylmethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C1[C@H]2CCCCN2C(=O)N1Cc1ccn[nH]1
InChIInChI=1S/C11H14N4O2/c16-10-9-3-1-2-6-14(9)11(17)15(10)7-8-4-5-12-13-8/h4-5,9H,1-3,6-7H2,(H,12,13)/t9-/m1/s1
InChIKeyRNFHEURHTLAEPG-SECBINFHSA-N
MW234.26 g/mol
LogP0.73
Rot. Bonds2

About (8aR)-2-(1H-pyrazol-5-ylmethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

(8aR)-2-(1H-pyrazol-5-ylmethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 99781573) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is (8aR)-2-(1H-pyrazol-5-ylmethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

Compound Name(8aR)-2-(1H-pyrazol-5-ylmethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
PubChem CID99781573
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name(8aR)-2-(1H-pyrazol-5-ylmethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C1[C@H]2CCCCN2C(=O)N1Cc1ccn[nH]1
InChIInChI=1S/C11H14N4O2/c16-10-9-3-1-2-6-14(9)11(17)15(10)7-8-4-5-12-13-8/h4-5,9H,1-3,6-7H2,(H,12,13)/t9-/m1/s1
InChIKeyRNFHEURHTLAEPG-SECBINFHSA-N
XLogP0.73
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8aR)-2-(1H-pyrazol-5-ylmethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The IUPAC name of (8aR)-2-(1H-pyrazol-5-ylmethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 99781573) is (8aR)-2-(1H-pyrazol-5-ylmethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.
What is the SMILES notation for (8aR)-2-(1H-pyrazol-5-ylmethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The canonical SMILES for (8aR)-2-(1H-pyrazol-5-ylmethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is O=C1[C@H]2CCCCN2C(=O)N1Cc1ccn[nH]1.
What is the InChIKey of (8aR)-2-(1H-pyrazol-5-ylmethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The InChIKey is RNFHEURHTLAEPG-SECBINFHSA-N. The full InChI is InChI=1S/C11H14N4O2/c16-10-9-3-1-2-6-14(9)11(17)15(10)7-8-4-5-12-13-8/h4-5,9H,1-3,6-7H2,(H,12,13)/t9-/m1/s1.
What are the key properties of (8aR)-2-(1H-pyrazol-5-ylmethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
(8aR)-2-(1H-pyrazol-5-ylmethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 234.26 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-(1H-pyrazol-5-ylmethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 99781573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).