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

C22H25BrFN3O — CID 19347137

IUPAC2-(1-adamantyl)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1nn(Cc2ccc(F)cc2)cc1Br
InChIInChI=1S/C22H25BrFN3O/c23-19-13-27(12-14-1-3-18(24)4-2-14)26-21(19)25-20(28)11-22-8-15-5-16(9-22)7-17(6-15)10-22/h1-4,13,15-17H,5-12H2,(H,25,26,28)
InChIKeySDOODFUIEKIGFK-UHFFFAOYSA-N
MW446.36 g/mol
LogP5.38
Rot. Bonds5

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

2-(1-adamantyl)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide (PubChem CID 19347137) has the molecular formula C22H25BrFN3O and a molecular weight of 446.36 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide
PubChem CID19347137
Molecular FormulaC22H25BrFN3O
Molecular Weight446.36 g/mol
Exact Mass445.12
IUPAC Name2-(1-adamantyl)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1nn(Cc2ccc(F)cc2)cc1Br
InChIInChI=1S/C22H25BrFN3O/c23-19-13-27(12-14-1-3-18(24)4-2-14)26-21(19)25-20(28)11-22-8-15-5-16(9-22)7-17(6-15)10-22/h1-4,13,15-17H,5-12H2,(H,25,26,28)
InChIKeySDOODFUIEKIGFK-UHFFFAOYSA-N
XLogP5.38
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.36
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-adamantyl)-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 19394505
2-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19407190
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]cyclohexanecarboxamide
CID 19392684
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
1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502206
2-bromo-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19347171
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 11154069
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-4-carboxamide
CID 19347187
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,2-diphenylacetamide
CID 35274674
2-(1-adamantyl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19398848
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19347257
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-bromo-5-methylpyrazol-1-yl)propanamide
CID 19347272

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide (CID 19347137) is 2-(1-adamantyl)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1nn(Cc2ccc(F)cc2)cc1Br.
What is the InChIKey of 2-(1-adamantyl)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide?
The InChIKey is SDOODFUIEKIGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFN3O/c23-19-13-27(12-14-1-3-18(24)4-2-14)26-21(19)25-20(28)11-22-8-15-5-16(9-22)7-17(6-15)10-22/h1-4,13,15-17H,5-12H2,(H,25,26,28).
What are the key properties of 2-(1-adamantyl)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide?
2-(1-adamantyl)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide has a molecular weight of 446.36 g/mol, XLogP of 5.38, 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-fluorophenyl)methyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 19347137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).