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

C28H35Cl2N5O3 — CID 3539264

IUPACN-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
SMILESCOCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H35Cl2N5O3/c1-18-8-11-23(19(2)14-18)35-25(16-24(33-35)28(3,4)5)32-26(36)17-34(12-7-13-38-6)27(37)31-22-10-9-20(29)15-21(22)30/h8-11,14-16H,7,12-13,17H2,1-6H3,(H,31,37)(H,32,36)
InChIKeyBTMMGUIAWYPAQG-UHFFFAOYSA-N
MW560.53 g/mol
LogP6.60
Rot. Bonds9

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

N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide (PubChem CID 3539264) has the molecular formula C28H35Cl2N5O3 and a molecular weight of 560.53 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
PubChem CID3539264
Molecular FormulaC28H35Cl2N5O3
Molecular Weight560.53 g/mol
Exact Mass559.21
IUPAC NameN-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
SMILESCOCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H35Cl2N5O3/c1-18-8-11-23(19(2)14-18)35-25(16-24(33-35)28(3,4)5)32-26(36)17-34(12-7-13-38-6)27(37)31-22-10-9-20(29)15-21(22)30/h8-11,14-16H,7,12-13,17H2,1-6H3,(H,31,37)(H,32,36)
InChIKeyBTMMGUIAWYPAQG-UHFFFAOYSA-N
XLogP6.60
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.53
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 3346303
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-methylamino]acetamide
CID 1056603
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[(2-methylphenyl)carbamoyl]amino]acetamide
CID 3642057
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylpropanamide
CID 4682196
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide
CID 3574725
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]acetamide
CID 5000282
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-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 42735964
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-(3-methylbutyl)amino]acetamide
CID 4024173
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 4660155

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-(3-methoxypropyl)amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide (CID 3539264) is N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide is COCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
The InChIKey is BTMMGUIAWYPAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N5O3/c1-18-8-11-23(19(2)14-18)35-25(16-24(33-35)28(3,4)5)32-26(36)17-34(12-7-13-38-6)27(37)31-22-10-9-20(29)15-21(22)30/h8-11,14-16H,7,12-13,17H2,1-6H3,(H,31,37)(H,32,36).
What are the key properties of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide has a molecular weight of 560.53 g/mol, XLogP of 6.60, 9 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-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide is sourced from PubChem (CID 3539264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).