N'-[1-(furan-2-yl)-3-methoxypropyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]oxamide

C21H24N4O4 — CID 166205830

IUPACN'-[1-(furan-2-yl)-3-methoxypropyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]oxamide
SMILESCOCCC(NC(=O)C(=O)Nc1ccnn1Cc1cccc(C)c1)c1ccco1
InChIInChI=1S/C21H24N4O4/c1-15-5-3-6-16(13-15)14-25-19(8-10-22-25)24-21(27)20(26)23-17(9-12-28-2)18-7-4-11-29-18/h3-8,10-11,13,17H,9,12,14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyYBPOSKROQBWVQC-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.67
Rot. Bonds8

About N'-[1-(furan-2-yl)-3-methoxypropyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]oxamide

N'-[1-(furan-2-yl)-3-methoxypropyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]oxamide (PubChem CID 166205830) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N'-[1-(furan-2-yl)-3-methoxypropyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]oxamide.

Molecular Properties

Compound NameN'-[1-(furan-2-yl)-3-methoxypropyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]oxamide
PubChem CID166205830
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN'-[1-(furan-2-yl)-3-methoxypropyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]oxamide
SMILESCOCCC(NC(=O)C(=O)Nc1ccnn1Cc1cccc(C)c1)c1ccco1
InChIInChI=1S/C21H24N4O4/c1-15-5-3-6-16(13-15)14-25-19(8-10-22-25)24-21(27)20(26)23-17(9-12-28-2)18-7-4-11-29-18/h3-8,10-11,13,17H,9,12,14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyYBPOSKROQBWVQC-UHFFFAOYSA-N
XLogP2.67
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(furan-2-yl)-3-methoxypropyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]oxamide?
The IUPAC name of N'-[1-(furan-2-yl)-3-methoxypropyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]oxamide (CID 166205830) is N'-[1-(furan-2-yl)-3-methoxypropyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]oxamide.
What is the SMILES notation for N'-[1-(furan-2-yl)-3-methoxypropyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]oxamide?
The canonical SMILES for N'-[1-(furan-2-yl)-3-methoxypropyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]oxamide is COCCC(NC(=O)C(=O)Nc1ccnn1Cc1cccc(C)c1)c1ccco1.
What is the InChIKey of N'-[1-(furan-2-yl)-3-methoxypropyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]oxamide?
The InChIKey is YBPOSKROQBWVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-15-5-3-6-16(13-15)14-25-19(8-10-22-25)24-21(27)20(26)23-17(9-12-28-2)18-7-4-11-29-18/h3-8,10-11,13,17H,9,12,14H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N'-[1-(furan-2-yl)-3-methoxypropyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]oxamide?
N'-[1-(furan-2-yl)-3-methoxypropyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]oxamide has a molecular weight of 396.45 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(furan-2-yl)-3-methoxypropyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]oxamide is sourced from PubChem (CID 166205830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).