4-(2-pentyldibenzothiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C26H21F3N3S- — CID 140780343

IUPAC4-(2-pentyldibenzothiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCCCCCc1cc2c(cc1-c1ccnc(-c3cc(C(F)(F)F)n[n-]3)c1)sc1ccccc12
InChIInChI=1S/C26H21F3N3S/c1-2-3-4-7-16-12-20-18-8-5-6-9-23(18)33-24(20)14-19(16)17-10-11-30-21(13-17)22-15-25(32-31-22)26(27,28)29/h5-6,8-15H,2-4,7H2,1H3/q-1
InChIKeyIYBRMYJMELFKEE-UHFFFAOYSA-N
MW464.54 g/mol
LogP7.89
Rot. Bonds6

About 4-(2-pentyldibenzothiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

4-(2-pentyldibenzothiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 140780343) has the molecular formula C26H21F3N3S- and a molecular weight of 464.54 g/mol. Its IUPAC name is 4-(2-pentyldibenzothiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Name4-(2-pentyldibenzothiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID140780343
Molecular FormulaC26H21F3N3S-
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name4-(2-pentyldibenzothiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCCCCCc1cc2c(cc1-c1ccnc(-c3cc(C(F)(F)F)n[n-]3)c1)sc1ccccc12
InChIInChI=1S/C26H21F3N3S/c1-2-3-4-7-16-12-20-18-8-5-6-9-23(18)33-24(20)14-19(16)17-10-11-30-21(13-17)22-15-25(32-31-22)26(27,28)29/h5-6,8-15H,2-4,7H2,1H3/q-1
InChIKeyIYBRMYJMELFKEE-UHFFFAOYSA-N
XLogP7.89
TPSA39.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-pentyldibenzothiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11530210, Example 33
CID 155389305
1,5-Dimethyl(1)benzothieno(2,3-g)isoquinoline
CID 278065
2-[1-[(2-Fluorophenyl)methyl]-5-thiophen-3-ylpyrazol-3-yl]pyridine
CID 56598661
US11530210, Example 32
CID 155388704
2-[(Z)-2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]ethenyl]-5-pyridin-2-yl-1,3,4-thiadiazole
CID 156248102
2-[(E)-2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]ethenyl]-5-pyridin-2-yl-1,3,4-thiadiazole
CID 156248103
2-[2-[1-[1-[2,4-Bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]ethyl]-5-pyridin-2-yl-1,3,4-thiadiazole
CID 156248612
4-{[(2,5-Dimethylphenyl)methyl]sulfanyl}-2-(thiophen-2-YL)pyrazolo[1,5-A]pyrazine
CID 27373094
2-[5-(2,5-Dimethylthiophen-3-yl)-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyridine
CID 56598258
2-[5-(1-Benzothiophen-3-yl)-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyridine
CID 56598521
2-[[5-[5-(3-Methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine
CID 59632317
3-(2-{5-[5-(3-Methanesulfonyl-phenyl)-thiophen-2-yl]-3-trifluoromethyl-pyrazol-1-yl}-phenyl)-pyridine
CID 59633327

Frequently Asked Questions

What is the IUPAC name of 4-(2-pentyldibenzothiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of 4-(2-pentyldibenzothiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 140780343) is 4-(2-pentyldibenzothiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for 4-(2-pentyldibenzothiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for 4-(2-pentyldibenzothiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CCCCCc1cc2c(cc1-c1ccnc(-c3cc(C(F)(F)F)n[n-]3)c1)sc1ccccc12.
What is the InChIKey of 4-(2-pentyldibenzothiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is IYBRMYJMELFKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N3S/c1-2-3-4-7-16-12-20-18-8-5-6-9-23(18)33-24(20)14-19(16)17-10-11-30-21(13-17)22-15-25(32-31-22)26(27,28)29/h5-6,8-15H,2-4,7H2,1H3/q-1.
What are the key properties of 4-(2-pentyldibenzothiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
4-(2-pentyldibenzothiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 464.54 g/mol, XLogP of 7.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pentyldibenzothiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 140780343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).