ethyl 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H15BrClN5O5 — CID 55875179

About ethyl 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55875179) has the molecular formula C17H15BrClN5O5 and a molecular weight of 484.69 g/mol. Its IUPAC name is ethyl 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 55875179
• Molecular Formula: C17H15BrClN5O5
• Molecular Weight: 484.69 g/mol
• Exact Mass: 482.99
• IUPAC Name: ethyl 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(Cn2cc(Br)c([N+](=O)[O-])n2)NC(=O)NC1c1ccc(Cl)cc1
• InChI: InChI=1S/C17H15BrClN5O5/c1-2-29-16(25)13-12(8-23-7-11(18)15(22-23)24(27)28)20-17(26)21-14(13)9-3-5-10(19)6-4-9/h3-7,14H,2,8H2,1H3,(H2,20,21,26)
• InChIKey: SGFJXVHZSDYRSR-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 128.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.69
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55875179) is ethyl 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(Cn2cc(Br)c([N+](=O)[O-])n2)NC(=O)NC1c1ccc(Cl)cc1.

What is the InChIKey of ethyl 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is SGFJXVHZSDYRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClN5O5/c1-2-29-16(25)13-12(8-23-7-11(18)15(22-23)24(27)28)20-17(26)21-14(13)9-3-5-10(19)6-4-9/h3-7,14H,2,8H2,1H3,(H2,20,21,26).

What are the key properties of ethyl 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 484.69 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(4-bromo-3-nitropyrazol-1-yl)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55875179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).