2-[(4-bromophenyl)carbamoyl-methylamino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide

C23H25BrClN5O2 — CID 1056406

IUPAC2-[(4-bromophenyl)carbamoyl-methylamino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide
SMILESCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C23H25BrClN5O2/c1-23(2,3)19-13-20(30(28-19)18-11-7-16(25)8-12-18)27-21(31)14-29(4)22(32)26-17-9-5-15(24)6-10-17/h5-13H,14H2,1-4H3,(H,26,32)(H,27,31)
InChIKeyMXKVVMKGVPDZTP-UHFFFAOYSA-N
MW518.84 g/mol
LogP5.69
Rot. Bonds5

About 2-[(4-bromophenyl)carbamoyl-methylamino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide

2-[(4-bromophenyl)carbamoyl-methylamino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide (PubChem CID 1056406) has the molecular formula C23H25BrClN5O2 and a molecular weight of 518.84 g/mol. Its IUPAC name is 2-[(4-bromophenyl)carbamoyl-methylamino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)carbamoyl-methylamino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide
PubChem CID1056406
Molecular FormulaC23H25BrClN5O2
Molecular Weight518.84 g/mol
Exact Mass517.09
IUPAC Name2-[(4-bromophenyl)carbamoyl-methylamino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide
SMILESCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C23H25BrClN5O2/c1-23(2,3)19-13-20(30(28-19)18-11-7-16(25)8-12-18)27-21(31)14-29(4)22(32)26-17-9-5-15(24)6-10-17/h5-13H,14H2,1-4H3,(H,26,32)(H,27,31)
InChIKeyMXKVVMKGVPDZTP-UHFFFAOYSA-N
XLogP5.69
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.84
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-methoxyphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)carbamoyl-ethylamino]acetamide
CID 42734079
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(4-ethoxyphenyl)carbamoyl-ethylamino]acetamide
CID 1062165
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-methylamino]acetamide
CID 42734114
2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
CID 3904806
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3,4-dimethylphenyl)carbamoyl-methylamino]acetamide
CID 1067272
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)carbamoyl-propylamino]acetamide
CID 1052641
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-methylbenzamide
CID 42733712
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[[2-(4-chlorophenoxy)acetyl]-methylamino]acetamide
CID 42734729
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-dichloro-N-methylbenzamide
CID 42734752
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[methyl-[(4-methylphenyl)carbamoyl]amino]acetamide
CID 42735900
5-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-5-oxopentanoic acid
CID 5227802

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)carbamoyl-methylamino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)carbamoyl-methylamino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide (CID 1056406) is 2-[(4-bromophenyl)carbamoyl-methylamino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)carbamoyl-methylamino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)carbamoyl-methylamino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide is CN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)carbamoyl-methylamino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide?
The InChIKey is MXKVVMKGVPDZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrClN5O2/c1-23(2,3)19-13-20(30(28-19)18-11-7-16(25)8-12-18)27-21(31)14-29(4)22(32)26-17-9-5-15(24)6-10-17/h5-13H,14H2,1-4H3,(H,26,32)(H,27,31).
What are the key properties of 2-[(4-bromophenyl)carbamoyl-methylamino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide?
2-[(4-bromophenyl)carbamoyl-methylamino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide has a molecular weight of 518.84 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)carbamoyl-methylamino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 1056406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).