tert-butyl 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate

C25H27N5O5 — CID 137443571

IUPACtert-butyl 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCc1ccc(NC(=O)c2nc(-c3cccc([N+](=O)[O-])c3)n3c2CN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C25H27N5O5/c1-16-8-10-18(11-9-16)26-23(31)21-20-15-28(24(32)35-25(2,3)4)12-13-29(20)22(27-21)17-6-5-7-19(14-17)30(33)34/h5-11,14H,12-13,15H2,1-4H3,(H,26,31)
InChIKeyNMZUJCBUZZQWMG-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.77
Rot. Bonds4

About tert-butyl 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate

tert-butyl 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 137443571) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is tert-butyl 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID137443571
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Nametert-butyl 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCc1ccc(NC(=O)c2nc(-c3cccc([N+](=O)[O-])c3)n3c2CN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C25H27N5O5/c1-16-8-10-18(11-9-16)26-23(31)21-20-15-28(24(32)35-25(2,3)4)12-13-29(20)22(27-21)17-6-5-7-19(14-17)30(33)34/h5-11,14H,12-13,15H2,1-4H3,(H,26,31)
InChIKeyNMZUJCBUZZQWMG-UHFFFAOYSA-N
XLogP4.77
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 137443571) is tert-butyl 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is Cc1ccc(NC(=O)c2nc(-c3cccc([N+](=O)[O-])c3)n3c2CN(C(=O)OC(C)(C)C)CC3)cc1.
What is the InChIKey of tert-butyl 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is NMZUJCBUZZQWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-16-8-10-18(11-9-16)26-23(31)21-20-15-28(24(32)35-25(2,3)4)12-13-29(20)22(27-21)17-6-5-7-19(14-17)30(33)34/h5-11,14H,12-13,15H2,1-4H3,(H,26,31).
What are the key properties of tert-butyl 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
tert-butyl 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 477.52 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 137443571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).