1-[3-(1-benzothiophen-3-yl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone

C28H38N2OS — CID 123522538

IUPAC1-[3-(1-benzothiophen-3-yl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCCCCCN1N=C(C(=O)C[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1csc2ccccc12
InChIInChI=1S/C28H38N2OS/c1-5-6-9-14-30-24(22-18-32-26-11-8-7-10-21(22)26)17-23(29-30)25(31)16-20-15-19-12-13-28(20,4)27(19,2)3/h7-8,10-11,18-20,24H,5-6,9,12-17H2,1-4H3/t19-,20-,24?,28+/m1/s1
InChIKeyXBXCXQMDJIVNKJ-CQXNXJMASA-N
MW450.69 g/mol
LogP7.62
Rot. Bonds8

About 1-[3-(1-benzothiophen-3-yl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone

1-[3-(1-benzothiophen-3-yl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone (PubChem CID 123522538) has the molecular formula C28H38N2OS and a molecular weight of 450.69 g/mol. Its IUPAC name is 1-[3-(1-benzothiophen-3-yl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone.

Molecular Properties

Compound Name1-[3-(1-benzothiophen-3-yl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
PubChem CID123522538
Molecular FormulaC28H38N2OS
Molecular Weight450.69 g/mol
Exact Mass450.27
IUPAC Name1-[3-(1-benzothiophen-3-yl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCCCCCN1N=C(C(=O)C[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1csc2ccccc12
InChIInChI=1S/C28H38N2OS/c1-5-6-9-14-30-24(22-18-32-26-11-8-7-10-21(22)26)17-23(29-30)25(31)16-20-15-19-12-13-28(20,4)27(19,2)3/h7-8,10-11,18-20,24H,5-6,9,12-17H2,1-4H3/t19-,20-,24?,28+/m1/s1
InChIKeyXBXCXQMDJIVNKJ-CQXNXJMASA-N
XLogP7.62
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.69
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(1-benzothiophen-3-yl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzothiophen-3-yl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The IUPAC name of 1-[3-(1-benzothiophen-3-yl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone (CID 123522538) is 1-[3-(1-benzothiophen-3-yl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone.
What is the SMILES notation for 1-[3-(1-benzothiophen-3-yl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The canonical SMILES for 1-[3-(1-benzothiophen-3-yl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone is CCCCCN1N=C(C(=O)C[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1csc2ccccc12.
What is the InChIKey of 1-[3-(1-benzothiophen-3-yl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The InChIKey is XBXCXQMDJIVNKJ-CQXNXJMASA-N. The full InChI is InChI=1S/C28H38N2OS/c1-5-6-9-14-30-24(22-18-32-26-11-8-7-10-21(22)26)17-23(29-30)25(31)16-20-15-19-12-13-28(20,4)27(19,2)3/h7-8,10-11,18-20,24H,5-6,9,12-17H2,1-4H3/t19-,20-,24?,28+/m1/s1.
What are the key properties of 1-[3-(1-benzothiophen-3-yl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
1-[3-(1-benzothiophen-3-yl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone has a molecular weight of 450.69 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-benzothiophen-3-yl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone is sourced from PubChem (CID 123522538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).