2-(1-adamantyl)-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide

C23H28BrN3O — CID 19394505

IUPAC2-(1-adamantyl)-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
SMILESCc1ccc(Cn2cc(Br)c(NC(=O)CC34CC5CC(CC(C5)C3)C4)n2)cc1
InChIInChI=1S/C23H28BrN3O/c1-15-2-4-16(5-3-15)13-27-14-20(24)22(26-27)25-21(28)12-23-9-17-6-18(10-23)8-19(7-17)11-23/h2-5,14,17-19H,6-13H2,1H3,(H,25,26,28)
InChIKeyCOCXLVFFDZXAJE-UHFFFAOYSA-N
MW442.40 g/mol
LogP5.55
Rot. Bonds5

About 2-(1-adamantyl)-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide

2-(1-adamantyl)-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide (PubChem CID 19394505) has the molecular formula C23H28BrN3O and a molecular weight of 442.40 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
PubChem CID19394505
Molecular FormulaC23H28BrN3O
Molecular Weight442.40 g/mol
Exact Mass441.14
IUPAC Name2-(1-adamantyl)-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
SMILESCc1ccc(Cn2cc(Br)c(NC(=O)CC34CC5CC(CC(C5)C3)C4)n2)cc1
InChIInChI=1S/C23H28BrN3O/c1-15-2-4-16(5-3-15)13-27-14-20(24)22(26-27)25-21(28)12-23-9-17-6-18(10-23)8-19(7-17)11-23/h2-5,14,17-19H,6-13H2,1H3,(H,25,26,28)
InChIKeyCOCXLVFFDZXAJE-UHFFFAOYSA-N
XLogP5.55
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.40
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-adamantyl)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19347137
2-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19407190
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19284293
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-bromopyrazol-1-yl)propanamide
CID 19394618
2-[3-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492226
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-(3,4-diethoxyphenyl)acetamide
CID 19394586
2-(1-adamantyl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19398848
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 19394773
4,5-dibromo-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide
CID 19394637
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-(2,4-dichlorophenoxy)acetamide
CID 35274735
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide
CID 19394748
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19394657

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide (CID 19394505) is 2-(1-adamantyl)-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide is Cc1ccc(Cn2cc(Br)c(NC(=O)CC34CC5CC(CC(C5)C3)C4)n2)cc1.
What is the InChIKey of 2-(1-adamantyl)-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide?
The InChIKey is COCXLVFFDZXAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O/c1-15-2-4-16(5-3-15)13-27-14-20(24)22(26-27)25-21(28)12-23-9-17-6-18(10-23)8-19(7-17)11-23/h2-5,14,17-19H,6-13H2,1H3,(H,25,26,28).
What are the key properties of 2-(1-adamantyl)-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide?
2-(1-adamantyl)-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide has a molecular weight of 442.40 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 19394505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).