N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-ethylamino]acetamide

C24H28ClN5O2 — CID 1052579

IUPACN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-ethylamino]acetamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C24H28ClN5O2/c1-5-29(23(32)26-18-11-9-10-17(25)14-18)16-22(31)27-21-15-20(24(2,3)4)28-30(21)19-12-7-6-8-13-19/h6-15H,5,16H2,1-4H3,(H,26,32)(H,27,31)
InChIKeyMNKHISXGFOFAJH-UHFFFAOYSA-N
MW453.97 g/mol
LogP5.32
Rot. Bonds6

About N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-ethylamino]acetamide

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-ethylamino]acetamide (PubChem CID 1052579) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-ethylamino]acetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-ethylamino]acetamide
PubChem CID1052579
Molecular FormulaC24H28ClN5O2
Molecular Weight453.97 g/mol
Exact Mass453.19
IUPAC NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-ethylamino]acetamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C24H28ClN5O2/c1-5-29(23(32)26-18-11-9-10-17(25)14-18)16-22(31)27-21-15-20(24(2,3)4)28-30(21)19-12-7-6-8-13-19/h6-15H,5,16H2,1-4H3,(H,26,32)(H,27,31)
InChIKeyMNKHISXGFOFAJH-UHFFFAOYSA-N
XLogP5.32
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-propylamino]acetamide
CID 1052707
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]acetamide
CID 1052587
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-propylamino]acetamide
CID 1052623
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3,4-difluorophenyl)carbamoyl-ethylamino]acetamide
CID 1052585
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[ethyl-[(3-fluorophenyl)carbamoyl]amino]acetamide
CID 42731930
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4009393
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide
CID 3263821
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-cyanophenyl)carbamoyl-ethylamino]acetamide
CID 1062134
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 4667254
2-[butyl(phenylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42733849
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)carbamoyl-ethylamino]acetamide
CID 42734079
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 4650661

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-ethylamino]acetamide?
The IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-ethylamino]acetamide (CID 1052579) is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-ethylamino]acetamide.
What is the SMILES notation for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-ethylamino]acetamide?
The canonical SMILES for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-ethylamino]acetamide is CCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-ethylamino]acetamide?
The InChIKey is MNKHISXGFOFAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c1-5-29(23(32)26-18-11-9-10-17(25)14-18)16-22(31)27-21-15-20(24(2,3)4)28-30(21)19-12-7-6-8-13-19/h6-15H,5,16H2,1-4H3,(H,26,32)(H,27,31).
What are the key properties of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-ethylamino]acetamide?
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-ethylamino]acetamide has a molecular weight of 453.97 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-ethylamino]acetamide is sourced from PubChem (CID 1052579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).