(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium

C23H32N5O3+ — CID 9436965

About (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium

(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium (PubChem CID 9436965) has the molecular formula C23H32N5O3+ and a molecular weight of 426.54 g/mol. Its IUPAC name is (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium.

Molecular Properties

• Compound Name: (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
• PubChem CID: 9436965
• Molecular Formula: C23H32N5O3+
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.25
• IUPAC Name: (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
• SMILES: CCOC(=O)C1=C(C[NH+](C)Cc2c(C)nn(-c3ccccc3)c2C)NC(=O)N[C@@H]1CC
• InChI: InChI=1S/C23H31N5O3/c1-6-19-21(22(29)31-7-2)20(25-23(30)24-19)14-27(5)13-18-15(3)26-28(16(18)4)17-11-9-8-10-12-17/h8-12,19H,6-7,13-14H2,1-5H3,(H2,24,25,30)/p+1/t19-/m1/s1
• InChIKey: OXTZVFKKORGSNF-LJQANCHMSA-O
• XLogP: 1.41
• TPSA: 89.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium?

The IUPAC name of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium (CID 9436965) is (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium.

What is the SMILES notation for (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium?

The canonical SMILES for (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium is CCOC(=O)C1=C(C[NH+](C)Cc2c(C)nn(-c3ccccc3)c2C)NC(=O)N[C@@H]1CC.

What is the InChIKey of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium?

The InChIKey is OXTZVFKKORGSNF-LJQANCHMSA-O. The full InChI is InChI=1S/C23H31N5O3/c1-6-19-21(22(29)31-7-2)20(25-23(30)24-19)14-27(5)13-18-15(3)26-28(16(18)4)17-11-9-8-10-12-17/h8-12,19H,6-7,13-14H2,1-5H3,(H2,24,25,30)/p+1/t19-/m1/s1.

What are the key properties of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium?

(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium has a molecular weight of 426.54 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium is sourced from PubChem (CID 9436965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).