5-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dihydrobenzo[e]indazol-5-yl]-1,3-thiazole

C26H22FN5S — CID 68684997

IUPAC5-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dihydrobenzo[e]indazol-5-yl]-1,3-thiazole
SMILESCCC1c2c(cc(-c3cncs3)c3ccccc23)NN1Cc1ccnn1-c1cccc(F)c1
InChIInChI=1S/C26H22FN5S/c1-2-24-26-21-9-4-3-8-20(21)22(25-14-28-16-33-25)13-23(26)30-31(24)15-19-10-11-29-32(19)18-7-5-6-17(27)12-18/h3-14,16,24,30H,2,15H2,1H3
InChIKeyYGWOZSJRQLQNIA-UHFFFAOYSA-N
MW455.56 g/mol
LogP6.58
Rot. Bonds5

About 5-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dihydrobenzo[e]indazol-5-yl]-1,3-thiazole

5-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dihydrobenzo[e]indazol-5-yl]-1,3-thiazole (PubChem CID 68684997) has the molecular formula C26H22FN5S and a molecular weight of 455.56 g/mol. Its IUPAC name is 5-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dihydrobenzo[e]indazol-5-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dihydrobenzo[e]indazol-5-yl]-1,3-thiazole
PubChem CID68684997
Molecular FormulaC26H22FN5S
Molecular Weight455.56 g/mol
Exact Mass455.16
IUPAC Name5-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dihydrobenzo[e]indazol-5-yl]-1,3-thiazole
SMILESCCC1c2c(cc(-c3cncs3)c3ccccc23)NN1Cc1ccnn1-c1cccc(F)c1
InChIInChI=1S/C26H22FN5S/c1-2-24-26-21-9-4-3-8-20(21)22(25-14-28-16-33-25)13-23(26)30-31(24)15-19-10-11-29-32(19)18-7-5-6-17(27)12-18/h3-14,16,24,30H,2,15H2,1H3
InChIKeyYGWOZSJRQLQNIA-UHFFFAOYSA-N
XLogP6.58
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dihydrobenzo[e]indazol-5-yl]-1,3-thiazole?
The IUPAC name of 5-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dihydrobenzo[e]indazol-5-yl]-1,3-thiazole (CID 68684997) is 5-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dihydrobenzo[e]indazol-5-yl]-1,3-thiazole.
What is the SMILES notation for 5-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dihydrobenzo[e]indazol-5-yl]-1,3-thiazole?
The canonical SMILES for 5-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dihydrobenzo[e]indazol-5-yl]-1,3-thiazole is CCC1c2c(cc(-c3cncs3)c3ccccc23)NN1Cc1ccnn1-c1cccc(F)c1.
What is the InChIKey of 5-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dihydrobenzo[e]indazol-5-yl]-1,3-thiazole?
The InChIKey is YGWOZSJRQLQNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5S/c1-2-24-26-21-9-4-3-8-20(21)22(25-14-28-16-33-25)13-23(26)30-31(24)15-19-10-11-29-32(19)18-7-5-6-17(27)12-18/h3-14,16,24,30H,2,15H2,1H3.
What are the key properties of 5-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dihydrobenzo[e]indazol-5-yl]-1,3-thiazole?
5-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dihydrobenzo[e]indazol-5-yl]-1,3-thiazole has a molecular weight of 455.56 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dihydrobenzo[e]indazol-5-yl]-1,3-thiazole is sourced from PubChem (CID 68684997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).