N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide

C25H29Cl2N5O2 — CID 4008723

IUPACN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C25H29Cl2N5O2/c1-6-31(24(34)28-18-12-9-11-17(26)23(18)27)15-22(33)29-21-14-20(25(3,4)5)30-32(21)19-13-8-7-10-16(19)2/h7-14H,6,15H2,1-5H3,(H,28,34)(H,29,33)
InChIKeyHVFYPRBBYNWCLG-UHFFFAOYSA-N
MW502.45 g/mol
LogP6.28
Rot. Bonds6

About N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide

N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide (PubChem CID 4008723) has the molecular formula C25H29Cl2N5O2 and a molecular weight of 502.45 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide
PubChem CID4008723
Molecular FormulaC25H29Cl2N5O2
Molecular Weight502.45 g/mol
Exact Mass501.17
IUPAC NameN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C25H29Cl2N5O2/c1-6-31(24(34)28-18-12-9-11-17(26)23(18)27)15-22(33)29-21-14-20(25(3,4)5)30-32(21)19-13-8-7-10-16(19)2/h7-14H,6,15H2,1-5H3,(H,28,34)(H,29,33)
InChIKeyHVFYPRBBYNWCLG-UHFFFAOYSA-N
XLogP6.28
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.45
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide
CID 3918236
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 5107845
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide
CID 3574725
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4266555
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-ethylamino]acetamide
CID 42736016
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2-ethylphenyl)carbamoyl-propylamino]acetamide
CID 3969663
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-(dimethylamino)ethyl-[(2-fluorophenyl)carbamoyl]amino]acetamide
CID 42735948
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[butyl(naphthalen-1-ylcarbamoyl)amino]acetamide
CID 3980221
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-propylamino]acetamide
CID 1062280
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide
CID 4024173
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 5106390
2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
CID 3514436

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide (CID 4008723) is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide is CCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide?
The InChIKey is HVFYPRBBYNWCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N5O2/c1-6-31(24(34)28-18-12-9-11-17(26)23(18)27)15-22(33)29-21-14-20(25(3,4)5)30-32(21)19-13-8-7-10-16(19)2/h7-14H,6,15H2,1-5H3,(H,28,34)(H,29,33).
What are the key properties of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide?
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide has a molecular weight of 502.45 g/mol, XLogP of 6.28, 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-(2-methylphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide is sourced from PubChem (CID 4008723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).