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

C25H28BrCl2N5O3 — CID 3904806

IUPAC2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
SMILESCOCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C25H28BrCl2N5O3/c1-25(2,3)21-14-22(33(31-21)18-9-10-19(27)20(28)13-18)30-23(34)15-32(11-12-36-4)24(35)29-17-7-5-16(26)6-8-17/h5-10,13-14H,11-12,15H2,1-4H3,(H,29,35)(H,30,34)
InChIKeyQVFXZXPXFSEHSU-UHFFFAOYSA-N
MW597.34 g/mol
LogP6.36
Rot. Bonds8

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

2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide (PubChem CID 3904806) has the molecular formula C25H28BrCl2N5O3 and a molecular weight of 597.34 g/mol. Its IUPAC name is 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
PubChem CID3904806
Molecular FormulaC25H28BrCl2N5O3
Molecular Weight597.34 g/mol
Exact Mass595.08
IUPAC Name2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
SMILESCOCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C25H28BrCl2N5O3/c1-25(2,3)21-14-22(33(31-21)18-9-10-19(27)20(28)13-18)30-23(34)15-32(11-12-36-4)24(35)29-17-7-5-16(26)6-8-17/h5-10,13-14H,11-12,15H2,1-4H3,(H,29,35)(H,30,34)
InChIKeyQVFXZXPXFSEHSU-UHFFFAOYSA-N
XLogP6.36
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.34
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]acetamide
CID 4036978
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[butyl-[(4-ethylphenyl)carbamoyl]amino]acetamide
CID 5029193
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-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 3988030
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 4667254
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[butyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetamide
CID 3952398
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide
CID 3872854
2-[(4-bromophenyl)carbamoyl-methylamino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide
CID 1056406
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[(3-methoxyphenyl)carbamoyl]amino]acetamide
CID 42734903
2-[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
CID 1052755
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 42734900
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 3931318

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide (CID 3904806) is 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide is COCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide?
The InChIKey is QVFXZXPXFSEHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrCl2N5O3/c1-25(2,3)21-14-22(33(31-21)18-9-10-19(27)20(28)13-18)30-23(34)15-32(11-12-36-4)24(35)29-17-7-5-16(26)6-8-17/h5-10,13-14H,11-12,15H2,1-4H3,(H,29,35)(H,30,34).
What are the key properties of 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide?
2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide has a molecular weight of 597.34 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 3904806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).