N-cyclopropyl-N-[dideuterio-[2-[5-(2-methyl-5-oxo-1H-pyrazol-3-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide

C30H33N3O4 — CID 121270807

About N-cyclopropyl-N-[dideuterio-[2-[5-(2-methyl-5-oxo-1H-pyrazol-3-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide

N-cyclopropyl-N-[dideuterio-[2-[5-(2-methyl-5-oxo-1H-pyrazol-3-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide (PubChem CID 121270807) has the molecular formula C30H33N3O4 and a molecular weight of 501.62 g/mol. Its IUPAC name is N-cyclopropyl-N-[dideuterio-[2-[5-(2-methyl-5-oxo-1H-pyrazol-3-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[dideuterio-[2-[5-(2-methyl-5-oxo-1H-pyrazol-3-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide
• PubChem CID: 121270807
• Molecular Formula: C30H33N3O4
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.26
• IUPAC Name: N-cyclopropyl-N-[dideuterio-[2-[5-(2-methyl-5-oxo-1H-pyrazol-3-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide
• SMILES: [2H]C([2H])(c1ccccc1OCCCCCc1cc(=O)[nH]n1C)N(C(=O)c1ccc(-c2ccco2)cc1)C1CC1
• InChI: InChI=1S/C30H33N3O4/c1-32-26(20-29(34)31-32)9-3-2-6-18-36-28-10-5-4-8-24(28)21-33(25-16-17-25)30(35)23-14-12-22(13-15-23)27-11-7-19-37-27/h4-5,7-8,10-15,19-20,25H,2-3,6,9,16-18,21H2,1H3,(H,31,34)/i21D2
• InChIKey: VKJTXCKVYCIQOP-GQZVJHRESA-N
• XLogP: 5.57
• TPSA: 80.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[dideuterio-[2-[5-(2-methyl-5-oxo-1H-pyrazol-3-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide?

The IUPAC name of N-cyclopropyl-N-[dideuterio-[2-[5-(2-methyl-5-oxo-1H-pyrazol-3-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide (CID 121270807) is N-cyclopropyl-N-[dideuterio-[2-[5-(2-methyl-5-oxo-1H-pyrazol-3-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide.

What is the SMILES notation for N-cyclopropyl-N-[dideuterio-[2-[5-(2-methyl-5-oxo-1H-pyrazol-3-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide?

The canonical SMILES for N-cyclopropyl-N-[dideuterio-[2-[5-(2-methyl-5-oxo-1H-pyrazol-3-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide is [2H]C([2H])(c1ccccc1OCCCCCc1cc(=O)[nH]n1C)N(C(=O)c1ccc(-c2ccco2)cc1)C1CC1.

What is the InChIKey of N-cyclopropyl-N-[dideuterio-[2-[5-(2-methyl-5-oxo-1H-pyrazol-3-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide?

The InChIKey is VKJTXCKVYCIQOP-GQZVJHRESA-N. The full InChI is InChI=1S/C30H33N3O4/c1-32-26(20-29(34)31-32)9-3-2-6-18-36-28-10-5-4-8-24(28)21-33(25-16-17-25)30(35)23-14-12-22(13-15-23)27-11-7-19-37-27/h4-5,7-8,10-15,19-20,25H,2-3,6,9,16-18,21H2,1H3,(H,31,34)/i21D2.

What are the key properties of N-cyclopropyl-N-[dideuterio-[2-[5-(2-methyl-5-oxo-1H-pyrazol-3-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide?

N-cyclopropyl-N-[dideuterio-[2-[5-(2-methyl-5-oxo-1H-pyrazol-3-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide has a molecular weight of 501.62 g/mol, XLogP of 5.57, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[dideuterio-[2-[5-(2-methyl-5-oxo-1H-pyrazol-3-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide is sourced from PubChem (CID 121270807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).