N-[2-hydroxy-2-(2-methylphenyl)ethyl]-N'-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]oxamide

C24H28N4O3 — CID 71907545

IUPACN-[2-hydroxy-2-(2-methylphenyl)ethyl]-N'-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]oxamide
SMILESCc1ccccc1C(O)CNC(=O)C(=O)Nc1ccnn1Cc1ccc(C(C)C)cc1
InChIInChI=1S/C24H28N4O3/c1-16(2)19-10-8-18(9-11-19)15-28-22(12-13-26-28)27-24(31)23(30)25-14-21(29)20-7-5-4-6-17(20)3/h4-13,16,21,29H,14-15H2,1-3H3,(H,25,30)(H,27,31)
InChIKeyGXHHQUFBJUYRKR-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.15
Rot. Bonds7

About N-[2-hydroxy-2-(2-methylphenyl)ethyl]-N'-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]oxamide

N-[2-hydroxy-2-(2-methylphenyl)ethyl]-N'-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]oxamide (PubChem CID 71907545) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[2-hydroxy-2-(2-methylphenyl)ethyl]-N'-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]oxamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(2-methylphenyl)ethyl]-N'-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]oxamide
PubChem CID71907545
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC NameN-[2-hydroxy-2-(2-methylphenyl)ethyl]-N'-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]oxamide
SMILESCc1ccccc1C(O)CNC(=O)C(=O)Nc1ccnn1Cc1ccc(C(C)C)cc1
InChIInChI=1S/C24H28N4O3/c1-16(2)19-10-8-18(9-11-19)15-28-22(12-13-26-28)27-24(31)23(30)25-14-21(29)20-7-5-4-6-17(20)3/h4-13,16,21,29H,14-15H2,1-3H3,(H,25,30)(H,27,31)
InChIKeyGXHHQUFBJUYRKR-UHFFFAOYSA-N
XLogP3.15
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-hydroxy-2-(2-methylphenyl)ethyl]-N'-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]oxamide?
The IUPAC name of N-[2-hydroxy-2-(2-methylphenyl)ethyl]-N'-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]oxamide (CID 71907545) is N-[2-hydroxy-2-(2-methylphenyl)ethyl]-N'-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]oxamide.
What is the SMILES notation for N-[2-hydroxy-2-(2-methylphenyl)ethyl]-N'-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]oxamide?
The canonical SMILES for N-[2-hydroxy-2-(2-methylphenyl)ethyl]-N'-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]oxamide is Cc1ccccc1C(O)CNC(=O)C(=O)Nc1ccnn1Cc1ccc(C(C)C)cc1.
What is the InChIKey of N-[2-hydroxy-2-(2-methylphenyl)ethyl]-N'-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]oxamide?
The InChIKey is GXHHQUFBJUYRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-16(2)19-10-8-18(9-11-19)15-28-22(12-13-26-28)27-24(31)23(30)25-14-21(29)20-7-5-4-6-17(20)3/h4-13,16,21,29H,14-15H2,1-3H3,(H,25,30)(H,27,31).
What are the key properties of N-[2-hydroxy-2-(2-methylphenyl)ethyl]-N'-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]oxamide?
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-N'-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]oxamide has a molecular weight of 420.51 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(2-methylphenyl)ethyl]-N'-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]oxamide is sourced from PubChem (CID 71907545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).