(3aS,4aR,8aR)-2-(1H-pyrazol-5-ylmethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione

C14H18N4O2 — CID 124725771

IUPAC(3aS,4aR,8aR)-2-(1H-pyrazol-5-ylmethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione
SMILESO=C1[C@@H]2C[C@H]3CCCC[C@H]3N2C(=O)N1Cc1ccn[nH]1
InChIInChI=1S/C14H18N4O2/c19-13-12-7-9-3-1-2-4-11(9)18(12)14(20)17(13)8-10-5-6-15-16-10/h5-6,9,11-12H,1-4,7-8H2,(H,15,16)/t9-,11-,12+/m1/s1
InChIKeyBLWCMVGETKEAKE-JLLWLGSASA-N
MW274.32 g/mol
LogP1.50
Rot. Bonds2

About (3aS,4aR,8aR)-2-(1H-pyrazol-5-ylmethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione

(3aS,4aR,8aR)-2-(1H-pyrazol-5-ylmethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (PubChem CID 124725771) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is (3aS,4aR,8aR)-2-(1H-pyrazol-5-ylmethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione.

Molecular Properties

Compound Name(3aS,4aR,8aR)-2-(1H-pyrazol-5-ylmethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione
PubChem CID124725771
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name(3aS,4aR,8aR)-2-(1H-pyrazol-5-ylmethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione
SMILESO=C1[C@@H]2C[C@H]3CCCC[C@H]3N2C(=O)N1Cc1ccn[nH]1
InChIInChI=1S/C14H18N4O2/c19-13-12-7-9-3-1-2-4-11(9)18(12)14(20)17(13)8-10-5-6-15-16-10/h5-6,9,11-12H,1-4,7-8H2,(H,15,16)/t9-,11-,12+/m1/s1
InChIKeyBLWCMVGETKEAKE-JLLWLGSASA-N
XLogP1.50
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.50
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 (3aS,4aR,8aR)-2-(1H-pyrazol-5-ylmethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione?
The IUPAC name of (3aS,4aR,8aR)-2-(1H-pyrazol-5-ylmethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (CID 124725771) is (3aS,4aR,8aR)-2-(1H-pyrazol-5-ylmethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione.
What is the SMILES notation for (3aS,4aR,8aR)-2-(1H-pyrazol-5-ylmethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione?
The canonical SMILES for (3aS,4aR,8aR)-2-(1H-pyrazol-5-ylmethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione is O=C1[C@@H]2C[C@H]3CCCC[C@H]3N2C(=O)N1Cc1ccn[nH]1.
What is the InChIKey of (3aS,4aR,8aR)-2-(1H-pyrazol-5-ylmethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione?
The InChIKey is BLWCMVGETKEAKE-JLLWLGSASA-N. The full InChI is InChI=1S/C14H18N4O2/c19-13-12-7-9-3-1-2-4-11(9)18(12)14(20)17(13)8-10-5-6-15-16-10/h5-6,9,11-12H,1-4,7-8H2,(H,15,16)/t9-,11-,12+/m1/s1.
What are the key properties of (3aS,4aR,8aR)-2-(1H-pyrazol-5-ylmethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione?
(3aS,4aR,8aR)-2-(1H-pyrazol-5-ylmethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione has a molecular weight of 274.32 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4aR,8aR)-2-(1H-pyrazol-5-ylmethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione is sourced from PubChem (CID 124725771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).