4-(2-pentyldibenzofuran-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

C26H22F3N3O — CID 126725925

IUPAC4-(2-pentyldibenzofuran-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCCc1cc2c(cc1-c1ccnc(-c3cc(C(F)(F)F)[nH]n3)c1)oc1ccccc12
InChIInChI=1S/C26H22F3N3O/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,(H,31,32)
InChIKeyCZJUGCNDMGXOKX-UHFFFAOYSA-N
MW449.48 g/mol
LogP7.79
Rot. Bonds6

About 4-(2-pentyldibenzofuran-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

4-(2-pentyldibenzofuran-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (PubChem CID 126725925) has the molecular formula C26H22F3N3O and a molecular weight of 449.48 g/mol. Its IUPAC name is 4-(2-pentyldibenzofuran-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name4-(2-pentyldibenzofuran-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
PubChem CID126725925
Molecular FormulaC26H22F3N3O
Molecular Weight449.48 g/mol
Exact Mass449.17
IUPAC Name4-(2-pentyldibenzofuran-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCCc1cc2c(cc1-c1ccnc(-c3cc(C(F)(F)F)[nH]n3)c1)oc1ccccc12
InChIInChI=1S/C26H22F3N3O/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,(H,31,32)
InChIKeyCZJUGCNDMGXOKX-UHFFFAOYSA-N
XLogP7.79
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-pentyldibenzofuran-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The IUPAC name of 4-(2-pentyldibenzofuran-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (CID 126725925) is 4-(2-pentyldibenzofuran-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.
What is the SMILES notation for 4-(2-pentyldibenzofuran-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The canonical SMILES for 4-(2-pentyldibenzofuran-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is CCCCCc1cc2c(cc1-c1ccnc(-c3cc(C(F)(F)F)[nH]n3)c1)oc1ccccc12.
What is the InChIKey of 4-(2-pentyldibenzofuran-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The InChIKey is CZJUGCNDMGXOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O/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,(H,31,32).
What are the key properties of 4-(2-pentyldibenzofuran-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
4-(2-pentyldibenzofuran-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine has a molecular weight of 449.48 g/mol, XLogP of 7.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pentyldibenzofuran-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 126725925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).