N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-methylamino]acetamide

C25H29Cl2N5O2 — CID 1056603

IUPACN-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-methylamino]acetamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C)C(=O)Nc2ccc(Cl)cc2Cl)c(C)c1
InChIInChI=1S/C25H29Cl2N5O2/c1-15-7-10-20(16(2)11-15)32-22(13-21(30-32)25(3,4)5)29-23(33)14-31(6)24(34)28-19-9-8-17(26)12-18(19)27/h7-13H,14H2,1-6H3,(H,28,34)(H,29,33)
InChIKeyYYBJVTMUSHTSAL-UHFFFAOYSA-N
MW502.45 g/mol
LogP6.20
Rot. Bonds5

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

N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-methylamino]acetamide (PubChem CID 1056603) has the molecular formula C25H29Cl2N5O2 and a molecular weight of 502.45 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-methylamino]acetamide
PubChem CID1056603
Molecular FormulaC25H29Cl2N5O2
Molecular Weight502.45 g/mol
Exact Mass501.17
IUPAC NameN-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-methylamino]acetamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C)C(=O)Nc2ccc(Cl)cc2Cl)c(C)c1
InChIInChI=1S/C25H29Cl2N5O2/c1-15-7-10-20(16(2)11-15)32-22(13-21(30-32)25(3,4)5)29-23(33)14-31(6)24(34)28-19-9-8-17(26)12-18(19)27/h7-13H,14H2,1-6H3,(H,28,34)(H,29,33)
InChIKeyYYBJVTMUSHTSAL-UHFFFAOYSA-N
XLogP6.20
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.45
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 3539264
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-methylamino]acetamide
CID 42734114
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide
CID 3574725
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide
CID 42735998
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-[(2,4-dichlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide
CID 4024173
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[methyl-[(3-methylphenyl)carbamoyl]amino]acetamide
CID 42735899
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[methyl-[(4-methylphenyl)carbamoyl]amino]acetamide
CID 42735900
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide
CID 3434063
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 1056523
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[methyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 42735904
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(2-methoxyethyl)benzamide
CID 3965671

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-methylamino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-methylamino]acetamide (CID 1056603) is N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-methylamino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-methylamino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-methylamino]acetamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C)C(=O)Nc2ccc(Cl)cc2Cl)c(C)c1.
What is the InChIKey of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-methylamino]acetamide?
The InChIKey is YYBJVTMUSHTSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N5O2/c1-15-7-10-20(16(2)11-15)32-22(13-21(30-32)25(3,4)5)29-23(33)14-31(6)24(34)28-19-9-8-17(26)12-18(19)27/h7-13H,14H2,1-6H3,(H,28,34)(H,29,33).
What are the key properties of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-methylamino]acetamide?
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-methylamino]acetamide has a molecular weight of 502.45 g/mol, XLogP of 6.20, 5 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-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-methylamino]acetamide is sourced from PubChem (CID 1056603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).