2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]acetamide

C20H24BrN3O — CID 7358190

IUPAC2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]acetamide
SMILESCc1nn(-c2ccc(NC(=O)C[C@H]3C[C@H]4CC[C@H]3C4)cc2)c(C)c1Br
InChIInChI=1S/C20H24BrN3O/c1-12-20(21)13(2)24(23-12)18-7-5-17(6-8-18)22-19(25)11-16-10-14-3-4-15(16)9-14/h5-8,14-16H,3-4,9-11H2,1-2H3,(H,22,25)/t14-,15-,16+/m0/s1
InChIKeyULFUWZCWDJICTO-HRCADAONSA-N
MW402.34 g/mol
LogP5.02
Rot. Bonds4

About 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]acetamide

2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]acetamide (PubChem CID 7358190) has the molecular formula C20H24BrN3O and a molecular weight of 402.34 g/mol. Its IUPAC name is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]acetamide
PubChem CID7358190
Molecular FormulaC20H24BrN3O
Molecular Weight402.34 g/mol
Exact Mass401.11
IUPAC Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]acetamide
SMILESCc1nn(-c2ccc(NC(=O)C[C@H]3C[C@H]4CC[C@H]3C4)cc2)c(C)c1Br
InChIInChI=1S/C20H24BrN3O/c1-12-20(21)13(2)24(23-12)18-7-5-17(6-8-18)22-19(25)11-16-10-14-3-4-15(16)9-14/h5-8,14-16H,3-4,9-11H2,1-2H3,(H,22,25)/t14-,15-,16+/m0/s1
InChIKeyULFUWZCWDJICTO-HRCADAONSA-N
XLogP5.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.34
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-methylphenyl)acetamide
CID 7733743
N-(4-acetamidophenyl)-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 11914325
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-fluorophenyl)acetamide
CID 7947448
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,5-dimethylphenyl)acetamide
CID 7774532
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,5-dimethylphenyl)acetamide
CID 7774533
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 11918943
methyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoate
CID 43404005
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-chloropyrazol-1-yl)phenyl]acetamide
CID 11899499
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556649
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide
CID 136683512
methyl 2-[4-[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]phenyl]acetate
CID 98750990
2-(2-bicyclo[2.2.1]heptanyl)-N-(1-methyl-6-oxo-3-pyridinyl)acetamide
CID 47067439

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]acetamide?
The IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]acetamide (CID 7358190) is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]acetamide is Cc1nn(-c2ccc(NC(=O)C[C@H]3C[C@H]4CC[C@H]3C4)cc2)c(C)c1Br.
What is the InChIKey of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]acetamide?
The InChIKey is ULFUWZCWDJICTO-HRCADAONSA-N. The full InChI is InChI=1S/C20H24BrN3O/c1-12-20(21)13(2)24(23-12)18-7-5-17(6-8-18)22-19(25)11-16-10-14-3-4-15(16)9-14/h5-8,14-16H,3-4,9-11H2,1-2H3,(H,22,25)/t14-,15-,16+/m0/s1.
What are the key properties of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]acetamide?
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]acetamide has a molecular weight of 402.34 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]acetamide is sourced from PubChem (CID 7358190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).