1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-phenylpyrazol-3-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide

C25H24N6O3 — CID 53363477

IUPAC1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-phenylpyrazol-3-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
SMILESO=C(Nc1ccnn1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIInChI=1S/C25H24N6O3/c32-23-21-16-28(24(33)27-22-11-12-26-31(22)18-9-5-2-6-10-18)13-14-29(21)25(34)30(23)20-15-19(20)17-7-3-1-4-8-17/h1-12,19-21H,13-16H2,(H,27,33)/t19-,20+,21?/m1/s1
InChIKeyTWMLIINATAHGQX-PDYHCXRVSA-N
MW456.51 g/mol
LogP2.91
Rot. Bonds4

About 1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-phenylpyrazol-3-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide

1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-phenylpyrazol-3-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide (PubChem CID 53363477) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-phenylpyrazol-3-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-phenylpyrazol-3-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
PubChem CID53363477
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-phenylpyrazol-3-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
SMILESO=C(Nc1ccnn1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIInChI=1S/C25H24N6O3/c32-23-21-16-28(24(33)27-22-11-12-26-31(22)18-9-5-2-6-10-18)13-14-29(21)25(34)30(23)20-15-19(20)17-7-3-1-4-8-17/h1-12,19-21H,13-16H2,(H,27,33)/t19-,20+,21?/m1/s1
InChIKeyTWMLIINATAHGQX-PDYHCXRVSA-N
XLogP2.91
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-phenylpyrazol-3-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
The IUPAC name of 1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-phenylpyrazol-3-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide (CID 53363477) is 1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-phenylpyrazol-3-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide.
What is the SMILES notation for 1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-phenylpyrazol-3-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
The canonical SMILES for 1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-phenylpyrazol-3-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide is O=C(Nc1ccnn1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1.
What is the InChIKey of 1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-phenylpyrazol-3-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
The InChIKey is TWMLIINATAHGQX-PDYHCXRVSA-N. The full InChI is InChI=1S/C25H24N6O3/c32-23-21-16-28(24(33)27-22-11-12-26-31(22)18-9-5-2-6-10-18)13-14-29(21)25(34)30(23)20-15-19(20)17-7-3-1-4-8-17/h1-12,19-21H,13-16H2,(H,27,33)/t19-,20+,21?/m1/s1.
What are the key properties of 1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-phenylpyrazol-3-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-phenylpyrazol-3-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide has a molecular weight of 456.51 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-phenylpyrazol-3-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide is sourced from PubChem (CID 53363477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).