3-[5-[4-[(2-methoxyethylamino)methyl]phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide

C23H28N4O2 — CID 53322862

IUPAC3-[5-[4-[(2-methoxyethylamino)methyl]phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
SMILESCOCCNCc1ccc(-c2cc(-c3cccc(C(=O)NC(C)C)c3)n[nH]2)cc1
InChIInChI=1S/C23H28N4O2/c1-16(2)25-23(28)20-6-4-5-19(13-20)22-14-21(26-27-22)18-9-7-17(8-10-18)15-24-11-12-29-3/h4-10,13-14,16,24H,11-12,15H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyVLOSSXXCPIINIB-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.62
Rot. Bonds9

About 3-[5-[4-[(2-methoxyethylamino)methyl]phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide

3-[5-[4-[(2-methoxyethylamino)methyl]phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide (PubChem CID 53322862) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-[5-[4-[(2-methoxyethylamino)methyl]phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[5-[4-[(2-methoxyethylamino)methyl]phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
PubChem CID53322862
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name3-[5-[4-[(2-methoxyethylamino)methyl]phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
SMILESCOCCNCc1ccc(-c2cc(-c3cccc(C(=O)NC(C)C)c3)n[nH]2)cc1
InChIInChI=1S/C23H28N4O2/c1-16(2)25-23(28)20-6-4-5-19(13-20)22-14-21(26-27-22)18-9-7-17(8-10-18)15-24-11-12-29-3/h4-10,13-14,16,24H,11-12,15H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyVLOSSXXCPIINIB-UHFFFAOYSA-N
XLogP3.62
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(2-methoxyethylamino)methyl]phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[5-[4-[(2-methoxyethylamino)methyl]phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide (CID 53322862) is 3-[5-[4-[(2-methoxyethylamino)methyl]phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[5-[4-[(2-methoxyethylamino)methyl]phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[5-[4-[(2-methoxyethylamino)methyl]phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide is COCCNCc1ccc(-c2cc(-c3cccc(C(=O)NC(C)C)c3)n[nH]2)cc1.
What is the InChIKey of 3-[5-[4-[(2-methoxyethylamino)methyl]phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide?
The InChIKey is VLOSSXXCPIINIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-16(2)25-23(28)20-6-4-5-19(13-20)22-14-21(26-27-22)18-9-7-17(8-10-18)15-24-11-12-29-3/h4-10,13-14,16,24H,11-12,15H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of 3-[5-[4-[(2-methoxyethylamino)methyl]phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide?
3-[5-[4-[(2-methoxyethylamino)methyl]phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide has a molecular weight of 392.50 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(2-methoxyethylamino)methyl]phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 53322862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).