N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylpropanamide

C25H38N4O3 — CID 4682196

IUPACN-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylpropanamide
SMILESCOCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C)C(=O)C(C)C
InChIInChI=1S/C25H38N4O3/c1-17(2)24(31)28(12-9-13-32-8)16-23(30)26-22-15-21(25(5,6)7)27-29(22)20-11-10-18(3)14-19(20)4/h10-11,14-15,17H,9,12-13,16H2,1-8H3,(H,26,30)
InChIKeyYRJYRVZNICSTBA-UHFFFAOYSA-N
MW442.60 g/mol
LogP4.25
Rot. Bonds9

About N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylpropanamide

N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylpropanamide (PubChem CID 4682196) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylpropanamide
PubChem CID4682196
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC NameN-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylpropanamide
SMILESCOCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C)C(=O)C(C)C
InChIInChI=1S/C25H38N4O3/c1-17(2)24(31)28(12-9-13-32-8)16-23(30)26-22-15-21(25(5,6)7)27-29(22)20-11-10-18(3)14-19(20)4/h10-11,14-15,17H,9,12-13,16H2,1-8H3,(H,26,30)
InChIKeyYRJYRVZNICSTBA-UHFFFAOYSA-N
XLogP4.25
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]acetamide
CID 5000282
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 3346303
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 3539264
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(2-methoxyethyl)benzamide
CID 3965671
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl(phenylcarbamoyl)amino]acetamide
CID 5218246
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[(2-methylphenyl)carbamoyl]amino]acetamide
CID 3642057
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2,2-dimethylpropanamide
CID 42735432
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 4990794
2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]acetamide
CID 4036978
2-[acetyl(3-methoxypropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
CID 42735042
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopentanecarboxamide
CID 42735621
2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 42735625

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylpropanamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylpropanamide (CID 4682196) is N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylpropanamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylpropanamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylpropanamide is COCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C)C(=O)C(C)C.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylpropanamide?
The InChIKey is YRJYRVZNICSTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-17(2)24(31)28(12-9-13-32-8)16-23(30)26-22-15-21(25(5,6)7)27-29(22)20-11-10-18(3)14-19(20)4/h10-11,14-15,17H,9,12-13,16H2,1-8H3,(H,26,30).
What are the key properties of N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylpropanamide?
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylpropanamide has a molecular weight of 442.60 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylpropanamide is sourced from PubChem (CID 4682196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).