N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide

C28H37N5O3 — CID 42735871

IUPACN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
SMILESCOCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C28H37N5O3/c1-19-10-8-13-22(16-19)33-24(17-23(31-33)28(4,5)6)29-25(34)18-32(14-15-36-7)27(35)30-26-20(2)11-9-12-21(26)3/h8-13,16-17H,14-15,18H2,1-7H3,(H,29,34)(H,30,35)
InChIKeyXPYAIBSWCBIVFL-UHFFFAOYSA-N
MW491.64 g/mol
LogP5.21
Rot. Bonds8

About N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide

N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide (PubChem CID 42735871) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
PubChem CID42735871
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC NameN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
SMILESCOCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C28H37N5O3/c1-19-10-8-13-22(16-19)33-24(17-23(31-33)28(4,5)6)29-25(34)18-32(14-15-36-7)27(35)30-26-20(2)11-9-12-21(26)3/h8-13,16-17H,14-15,18H2,1-7H3,(H,29,34)(H,30,35)
InChIKeyXPYAIBSWCBIVFL-UHFFFAOYSA-N
XLogP5.21
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 4990794
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 42734900
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 3964180
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 42735354
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 4660155
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42735357
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4011807
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylacetamide
CID 42735359
2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 4265189
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[(2-methylphenyl)carbamoyl]amino]acetamide
CID 3642057
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl(phenylcarbamoyl)amino]acetamide
CID 5218246
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2,2-dimethylpropanamide
CID 42735432

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide (CID 42735871) is N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide is COCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)C(=O)Nc1c(C)cccc1C.
What is the InChIKey of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?
The InChIKey is XPYAIBSWCBIVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-19-10-8-13-22(16-19)33-24(17-23(31-33)28(4,5)6)29-25(34)18-32(14-15-36-7)27(35)30-26-20(2)11-9-12-21(26)3/h8-13,16-17H,14-15,18H2,1-7H3,(H,29,34)(H,30,35).
What are the key properties of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide has a molecular weight of 491.64 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide is sourced from PubChem (CID 42735871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).