N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide

C29H33N5O5 — CID 174461772

About N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide

N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 174461772) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide
• PubChem CID: 174461772
• Molecular Formula: C29H33N5O5
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.25
• IUPAC Name: N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide
• SMILES: CCC1OC(C=O)N(Cc2ccc(NC(=O)c3ccn[nH]3)cc2)N=C1c1ccc(OC)c(OC2CCCC2)c1
• InChI: InChI=1S/C29H33N5O5/c1-3-24-28(20-10-13-25(37-2)26(16-20)38-22-6-4-5-7-22)33-34(27(18-35)39-24)17-19-8-11-21(12-9-19)31-29(36)23-14-15-30-32-23/h8-16,18,22,24,27H,3-7,17H2,1-2H3,(H,30,32)(H,31,36)
• InChIKey: OGPUGRDMLYVHGY-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 118.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide?

The IUPAC name of N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide (CID 174461772) is N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide?

The canonical SMILES for N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide is CCC1OC(C=O)N(Cc2ccc(NC(=O)c3ccn[nH]3)cc2)N=C1c1ccc(OC)c(OC2CCCC2)c1.

What is the InChIKey of N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide?

The InChIKey is OGPUGRDMLYVHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-3-24-28(20-10-13-25(37-2)26(16-20)38-22-6-4-5-7-22)33-34(27(18-35)39-24)17-19-8-11-21(12-9-19)31-29(36)23-14-15-30-32-23/h8-16,18,22,24,27H,3-7,17H2,1-2H3,(H,30,32)(H,31,36).

What are the key properties of N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide?

N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 531.61 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 174461772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).