N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide

C27H33Cl2N5O3 — CID 4660155

IUPACN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
SMILESCOCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C27H33Cl2N5O3/c1-18-9-6-10-19(15-18)34-23(16-22(32-34)27(2,3)4)30-24(35)17-33(13-8-14-37-5)26(36)31-25-20(28)11-7-12-21(25)29/h6-7,9-12,15-16H,8,13-14,17H2,1-5H3,(H,30,35)(H,31,36)
InChIKeyAREZTSNFHQJGQB-UHFFFAOYSA-N
MW546.50 g/mol
LogP6.29
Rot. Bonds9

About N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide

N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide (PubChem CID 4660155) has the molecular formula C27H33Cl2N5O3 and a molecular weight of 546.50 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
PubChem CID4660155
Molecular FormulaC27H33Cl2N5O3
Molecular Weight546.50 g/mol
Exact Mass545.20
IUPAC NameN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
SMILESCOCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C27H33Cl2N5O3/c1-18-9-6-10-19(15-18)34-23(16-22(32-34)27(2,3)4)30-24(35)17-33(13-8-14-37-5)26(36)31-25-20(28)11-7-12-21(25)29/h6-7,9-12,15-16H,8,13-14,17H2,1-5H3,(H,30,35)(H,31,36)
InChIKeyAREZTSNFHQJGQB-UHFFFAOYSA-N
XLogP6.29
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.50
LogP ≤ 56.29
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-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 4990794
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-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2,2-dimethylpropanamide
CID 42735432
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-N-(3-methoxypropyl)-2,2-dimethylpropanamide
CID 42735445
ethyl 2-[[[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate
CID 42735890
2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
CID 4541018
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-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 3964180
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[(4-methylphenyl)carbamoyl]amino]acetamide
CID 4233561
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-(4-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 42734900
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 42735354

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide (CID 4660155) is N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide is COCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
The InChIKey is AREZTSNFHQJGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N5O3/c1-18-9-6-10-19(15-18)34-23(16-22(32-34)27(2,3)4)30-24(35)17-33(13-8-14-37-5)26(36)31-25-20(28)11-7-12-21(25)29/h6-7,9-12,15-16H,8,13-14,17H2,1-5H3,(H,30,35)(H,31,36).
What are the key properties of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide has a molecular weight of 546.50 g/mol, XLogP of 6.29, 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-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide is sourced from PubChem (CID 4660155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).