N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide

C27H34FN5O3 — CID 4574231

IUPACN-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
SMILESCOCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C27H34FN5O3/c1-18-10-11-22(19(2)14-18)33-24(16-23(31-33)27(3,4)5)30-25(34)17-32(12-13-36-6)26(35)29-21-9-7-8-20(28)15-21/h7-11,14-16H,12-13,17H2,1-6H3,(H,29,35)(H,30,34)
InChIKeyYCXMOIUVWBNFTI-UHFFFAOYSA-N
MW495.60 g/mol
LogP5.04
Rot. Bonds8

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

N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide (PubChem CID 4574231) has the molecular formula C27H34FN5O3 and a molecular weight of 495.60 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
PubChem CID4574231
Molecular FormulaC27H34FN5O3
Molecular Weight495.60 g/mol
Exact Mass495.26
IUPAC NameN-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
SMILESCOCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C27H34FN5O3/c1-18-10-11-22(19(2)14-18)33-24(16-23(31-33)27(3,4)5)30-25(34)17-32(12-13-36-6)26(35)29-21-9-7-8-20(28)15-21/h7-11,14-16H,12-13,17H2,1-6H3,(H,29,35)(H,30,34)
InChIKeyYCXMOIUVWBNFTI-UHFFFAOYSA-N
XLogP5.04
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4238620
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-(2,4-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-[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 3346303
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 4650661
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4011807
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 42735871
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-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4268503
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-(4-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[(3-methoxyphenyl)carbamoyl]amino]acetamide
CID 42734903

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide (CID 4574231) is N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide is COCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C)C(=O)Nc1cccc(F)c1.
What is the InChIKey of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?
The InChIKey is YCXMOIUVWBNFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O3/c1-18-10-11-22(19(2)14-18)33-24(16-23(31-33)27(3,4)5)30-25(34)17-32(12-13-36-6)26(35)29-21-9-7-8-20(28)15-21/h7-11,14-16H,12-13,17H2,1-6H3,(H,29,35)(H,30,34).
What are the key properties of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide has a molecular weight of 495.60 g/mol, XLogP of 5.04, 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-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide is sourced from PubChem (CID 4574231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).