(2S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide

C32H33N3O5 — CID 6670572

About (2S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6670572) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is (2S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 6670572
• Molecular Formula: C32H33N3O5
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.24
• IUPAC Name: (2S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: Cc1c([C@@H]2C=C(C(=O)NCc3ccccc3)O[C@H](OCc3ccc(CO)cc3)C2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C32H33N3O5/c1-22-30(32(38)35(34(22)2)27-11-7-4-8-12-27)26-17-28(31(37)33-19-23-9-5-3-6-10-23)40-29(18-26)39-21-25-15-13-24(20-36)14-16-25/h3-17,26,29,36H,18-21H2,1-2H3,(H,33,37)/t26-,29+/m1/s1
• InChIKey: RRUUXDJXBNSWCM-UHSQPCAPSA-N
• XLogP: 4.22
• TPSA: 94.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6670572) is (2S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide is Cc1c([C@@H]2C=C(C(=O)NCc3ccccc3)O[C@H](OCc3ccc(CO)cc3)C2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of (2S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is RRUUXDJXBNSWCM-UHSQPCAPSA-N. The full InChI is InChI=1S/C32H33N3O5/c1-22-30(32(38)35(34(22)2)27-11-7-4-8-12-27)26-17-28(31(37)33-19-23-9-5-3-6-10-23)40-29(18-26)39-21-25-15-13-24(20-36)14-16-25/h3-17,26,29,36H,18-21H2,1-2H3,(H,33,37)/t26-,29+/m1/s1.

What are the key properties of (2S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

(2S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 539.63 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6670572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).