N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide

C27H32N6O3 — CID 42735942

IUPACN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
SMILESCOCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C27H32N6O3/c1-19-8-6-7-9-22(19)33-24(16-23(31-33)27(2,3)4)30-25(34)18-32(14-15-36-5)26(35)29-21-12-10-20(17-28)11-13-21/h6-13,16H,14-15,18H2,1-5H3,(H,29,35)(H,30,34)
InChIKeyCQWOIXSOOHJKLO-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.47
Rot. Bonds8

About N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide

N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide (PubChem CID 42735942) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
PubChem CID42735942
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC NameN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
SMILESCOCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C27H32N6O3/c1-19-8-6-7-9-22(19)33-24(16-23(31-33)27(2,3)4)30-25(34)18-32(14-15-36-5)26(35)29-21-12-10-20(17-28)11-13-21/h6-13,16H,14-15,18H2,1-5H3,(H,29,35)(H,30,34)
InChIKeyCQWOIXSOOHJKLO-UHFFFAOYSA-N
XLogP4.47
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4268503
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 42735984
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-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 4650661
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
CID 3984227
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 3990246
2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]acetamide
CID 4036978
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 5106390
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-propylamino]acetamide
CID 3575002
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-(2-phenoxyacetyl)amino]acetamide
CID 42735531
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-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 42735964

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide (CID 42735942) is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide is COCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?
The InChIKey is CQWOIXSOOHJKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-19-8-6-7-9-22(19)33-24(16-23(31-33)27(2,3)4)30-25(34)18-32(14-15-36-5)26(35)29-21-12-10-20(17-28)11-13-21/h6-13,16H,14-15,18H2,1-5H3,(H,29,35)(H,30,34).
What are the key properties of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide has a molecular weight of 488.59 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide is sourced from PubChem (CID 42735942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).