2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)acetamide

C20H22N4OS — CID 18557304

IUPAC2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)acetamide
SMILESCSc1nn(-c2ccccc2)c(NC(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)c1C#N
InChIInChI=1S/C20H22N4OS/c1-26-20-17(12-21)19(24(23-20)16-5-3-2-4-6-16)22-18(25)11-15-10-13-7-8-14(15)9-13/h2-6,13-15H,7-11H2,1H3,(H,22,25)/t13-,14-,15+/m1/s1
InChIKeyORBPTMWYDZBANG-KFWWJZLASA-N
MW366.49 g/mol
LogP4.23
Rot. Bonds5

About 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)acetamide

2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)acetamide (PubChem CID 18557304) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)acetamide
PubChem CID18557304
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)acetamide
SMILESCSc1nn(-c2ccccc2)c(NC(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)c1C#N
InChIInChI=1S/C20H22N4OS/c1-26-20-17(12-21)19(24(23-20)16-5-3-2-4-6-16)22-18(25)11-15-10-13-7-8-14(15)9-13/h2-6,13-15H,7-11H2,1H3,(H,22,25)/t13-,14-,15+/m1/s1
InChIKeyORBPTMWYDZBANG-KFWWJZLASA-N
XLogP4.23
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 11918482
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methylphenyl)acetamide
CID 11923124
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 6591087
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4575404
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 19335808
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-methylphenyl)acetamide
CID 7733743
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]acetamide
CID 7358190
2-(2-bicyclo[2.2.1]heptanyl)-N-(6-fluoro-2-pyridinyl)acetamide
CID 113456876
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-ethylphenyl)acetamide
CID 7923830
2-(2-bicyclo[2.2.1]heptanyl)-N-(5-methyl-2-pyridinyl)acetamide
CID 51188825
N-(4-acetamidophenyl)-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 11914325

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)acetamide?
The IUPAC name of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)acetamide (CID 18557304) is 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)acetamide.
What is the SMILES notation for 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)acetamide?
The canonical SMILES for 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)acetamide is CSc1nn(-c2ccccc2)c(NC(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)c1C#N.
What is the InChIKey of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)acetamide?
The InChIKey is ORBPTMWYDZBANG-KFWWJZLASA-N. The full InChI is InChI=1S/C20H22N4OS/c1-26-20-17(12-21)19(24(23-20)16-5-3-2-4-6-16)22-18(25)11-15-10-13-7-8-14(15)9-13/h2-6,13-15H,7-11H2,1H3,(H,22,25)/t13-,14-,15+/m1/s1.
What are the key properties of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)acetamide?
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)acetamide has a molecular weight of 366.49 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyano-3-methylsulfanyl-1-phenylpyrazol-5-yl)acetamide is sourced from PubChem (CID 18557304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).