2-[1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

C21H23N7O2S — CID 26371143

About 2-[1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

2-[1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 26371143) has the molecular formula C21H23N7O2S and a molecular weight of 437.53 g/mol. Its IUPAC name is 2-[1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
• PubChem CID: 26371143
• Molecular Formula: C21H23N7O2S
• Molecular Weight: 437.53 g/mol
• Exact Mass: 437.16
• IUPAC Name: 2-[1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
• SMILES: Cc1c(NC(=O)CSc2nnnn2[C@H]2C[C@@H]3C=C[C@H]2C3)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C21H23N7O2S/c1-13-19(20(30)28(26(13)2)16-6-4-3-5-7-16)22-18(29)12-31-21-23-24-25-27(21)17-11-14-8-9-15(17)10-14/h3-9,14-15,17H,10-12H2,1-2H3,(H,22,29)/t14-,15+,17+/m1/s1
• InChIKey: UNFRRSHMNXTETD-VYDXJSESSA-N
• XLogP: 2.34
• TPSA: 99.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.53
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

The IUPAC name of 2-[1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 26371143) is 2-[1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

What is the SMILES notation for 2-[1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

The canonical SMILES for 2-[1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is Cc1c(NC(=O)CSc2nnnn2[C@H]2C[C@@H]3C=C[C@H]2C3)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 2-[1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

The InChIKey is UNFRRSHMNXTETD-VYDXJSESSA-N. The full InChI is InChI=1S/C21H23N7O2S/c1-13-19(20(30)28(26(13)2)16-6-4-3-5-7-16)22-18(29)12-31-21-23-24-25-27(21)17-11-14-8-9-15(17)10-14/h3-9,14-15,17H,10-12H2,1-2H3,(H,22,29)/t14-,15+,17+/m1/s1.

What are the key properties of 2-[1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

2-[1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 437.53 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 26371143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).