benzyl (4S)-4-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C33H34N4O4 — CID 98334986

About benzyl (4S)-4-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

benzyl (4S)-4-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 98334986) has the molecular formula C33H34N4O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is benzyl (4S)-4-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: benzyl (4S)-4-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 98334986
• Molecular Formula: C33H34N4O4
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.26
• IUPAC Name: benzyl (4S)-4-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)c(C)c1
• InChI: InChI=1S/C33H34N4O4/c1-4-5-18-40-26-16-17-27(22(2)19-26)30-28(20-37(36-30)25-14-10-7-11-15-25)31-29(23(3)34-33(39)35-31)32(38)41-21-24-12-8-6-9-13-24/h6-17,19-20,31H,4-5,18,21H2,1-3H3,(H2,34,35,39)/t31-/m0/s1
• InChIKey: SXSDPCVOIIGKOM-HKBQPEDESA-N
• XLogP: 6.40
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of benzyl (4S)-4-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 98334986) is benzyl (4S)-4-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for benzyl (4S)-4-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for benzyl (4S)-4-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)c(C)c1.

What is the InChIKey of benzyl (4S)-4-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is SXSDPCVOIIGKOM-HKBQPEDESA-N. The full InChI is InChI=1S/C33H34N4O4/c1-4-5-18-40-26-16-17-27(22(2)19-26)30-28(20-37(36-30)25-14-10-7-11-15-25)31-29(23(3)34-33(39)35-31)32(38)41-21-24-12-8-6-9-13-24/h6-17,19-20,31H,4-5,18,21H2,1-3H3,(H2,34,35,39)/t31-/m0/s1.

What are the key properties of benzyl (4S)-4-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

benzyl (4S)-4-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 550.66 g/mol, XLogP of 6.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S)-4-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 98334986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).