N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide

C27H39N3O7 — CID 4060951

About N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide

N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 4060951) has the molecular formula C27H39N3O7 and a molecular weight of 517.62 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 4060951
• Molecular Formula: C27H39N3O7
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.28
• IUPAC Name: N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: CCOC1OC(C(=O)N(C)CC(OC)OC)=CC(c2c(C)n(C)n(-c3ccccc3)c2=O)C1CCCO
• InChI: InChI=1S/C27H39N3O7/c1-7-36-27-20(14-11-15-31)21(16-22(37-27)25(32)28(3)17-23(34-5)35-6)24-18(2)29(4)30(26(24)33)19-12-9-8-10-13-19/h8-10,12-13,16,20-21,23,27,31H,7,11,14-15,17H2,1-6H3
• InChIKey: XKYZFDFEHDLTAD-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 104.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 4060951) is N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide is CCOC1OC(C(=O)N(C)CC(OC)OC)=CC(c2c(C)n(C)n(-c3ccccc3)c2=O)C1CCCO.

What is the InChIKey of N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is XKYZFDFEHDLTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O7/c1-7-36-27-20(14-11-15-31)21(16-22(37-27)25(32)28(3)17-23(34-5)35-6)24-18(2)29(4)30(26(24)33)19-12-9-8-10-13-19/h8-10,12-13,16,20-21,23,27,31H,7,11,14-15,17H2,1-6H3.

What are the key properties of N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?

N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 517.62 g/mol, XLogP of 2.31, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-dimethoxyethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 4060951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).