5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole

C25H24FN5O3S — CID 155318082

IUPAC5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole
SMILESCS(=O)(=O)Cn1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cn1
InChIInChI=1S/C25H24FN5O3S/c1-35(32,33)15-30-14-18(13-28-30)24-21-11-22-17(12-27-29-22)10-23(21)31(20-4-2-19(26)3-5-20)25(24)16-6-8-34-9-7-16/h2-5,10-14,16H,6-9,15H2,1H3,(H,27,29)
InChIKeyNIHMFWLGXISWST-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.41
Rot. Bonds5

About 5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole

5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole (PubChem CID 155318082) has the molecular formula C25H24FN5O3S and a molecular weight of 493.56 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole
PubChem CID155318082
Molecular FormulaC25H24FN5O3S
Molecular Weight493.56 g/mol
Exact Mass493.16
IUPAC Name5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole
SMILESCS(=O)(=O)Cn1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cn1
InChIInChI=1S/C25H24FN5O3S/c1-35(32,33)15-30-14-18(13-28-30)24-21-11-22-17(12-27-29-22)10-23(21)31(20-4-2-19(26)3-5-20)25(24)16-6-8-34-9-7-16/h2-5,10-14,16H,6-9,15H2,1H3,(H,27,29)
InChIKeyNIHMFWLGXISWST-UHFFFAOYSA-N
XLogP4.41
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole?
The IUPAC name of 5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole (CID 155318082) is 5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole.
What is the SMILES notation for 5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole?
The canonical SMILES for 5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole is CS(=O)(=O)Cn1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cn1.
What is the InChIKey of 5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole?
The InChIKey is NIHMFWLGXISWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3S/c1-35(32,33)15-30-14-18(13-28-30)24-21-11-22-17(12-27-29-22)10-23(21)31(20-4-2-19(26)3-5-20)25(24)16-6-8-34-9-7-16/h2-5,10-14,16H,6-9,15H2,1H3,(H,27,29).
What are the key properties of 5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole?
5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole has a molecular weight of 493.56 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole is sourced from PubChem (CID 155318082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).