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

C21H19N5O5 — CID 175024441

IUPAC1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid
SMILESCc1ccc(NC(=O)c2nc(-c3cccc([N+](=O)[O-])c3)n3c2CN(C(=O)O)CC3)cc1
InChIInChI=1S/C21H19N5O5/c1-13-5-7-15(8-6-13)22-20(27)18-17-12-24(21(28)29)9-10-25(17)19(23-18)14-3-2-4-16(11-14)26(30)31/h2-8,11H,9-10,12H2,1H3,(H,22,27)(H,28,29)
InChIKeyZXDSDSMKWZVBIO-UHFFFAOYSA-N
MW421.41 g/mol
LogP3.51
Rot. Bonds4

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

1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid (PubChem CID 175024441) has the molecular formula C21H19N5O5 and a molecular weight of 421.41 g/mol. Its IUPAC name is 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid
PubChem CID175024441
Molecular FormulaC21H19N5O5
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC Name1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid
SMILESCc1ccc(NC(=O)c2nc(-c3cccc([N+](=O)[O-])c3)n3c2CN(C(=O)O)CC3)cc1
InChIInChI=1S/C21H19N5O5/c1-13-5-7-15(8-6-13)22-20(27)18-17-12-24(21(28)29)9-10-25(17)19(23-18)14-3-2-4-16(11-14)26(30)31/h2-8,11H,9-10,12H2,1H3,(H,22,27)(H,28,29)
InChIKeyZXDSDSMKWZVBIO-UHFFFAOYSA-N
XLogP3.51
TPSA130.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid?
The IUPAC name of 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid (CID 175024441) is 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid?
The canonical SMILES for 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid is Cc1ccc(NC(=O)c2nc(-c3cccc([N+](=O)[O-])c3)n3c2CN(C(=O)O)CC3)cc1.
What is the InChIKey of 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid?
The InChIKey is ZXDSDSMKWZVBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5/c1-13-5-7-15(8-6-13)22-20(27)18-17-12-24(21(28)29)9-10-25(17)19(23-18)14-3-2-4-16(11-14)26(30)31/h2-8,11H,9-10,12H2,1H3,(H,22,27)(H,28,29).
What are the key properties of 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid?
1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid has a molecular weight of 421.41 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 175024441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).