1-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one

C21H17F3N4O3S — CID 147081224

IUPAC1-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one
SMILESCc1nn(C(F)F)cc1S(=O)(=O)n1ncc2ccc(CC(=O)Cc3ccc(F)cc3)cc21
InChIInChI=1S/C21H17F3N4O3S/c1-13-20(12-27(26-13)21(23)24)32(30,31)28-19-10-15(2-5-16(19)11-25-28)9-18(29)8-14-3-6-17(22)7-4-14/h2-7,10-12,21H,8-9H2,1H3
InChIKeyBGYOQJGYSSMBLD-UHFFFAOYSA-N
MW462.45 g/mol
LogP3.67
Rot. Bonds7

About 1-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one

1-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one (PubChem CID 147081224) has the molecular formula C21H17F3N4O3S and a molecular weight of 462.45 g/mol. Its IUPAC name is 1-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one
PubChem CID147081224
Molecular FormulaC21H17F3N4O3S
Molecular Weight462.45 g/mol
Exact Mass462.10
IUPAC Name1-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one
SMILESCc1nn(C(F)F)cc1S(=O)(=O)n1ncc2ccc(CC(=O)Cc3ccc(F)cc3)cc21
InChIInChI=1S/C21H17F3N4O3S/c1-13-20(12-27(26-13)21(23)24)32(30,31)28-19-10-15(2-5-16(19)11-25-28)9-18(29)8-14-3-6-17(22)7-4-14/h2-7,10-12,21H,8-9H2,1H3
InChIKeyBGYOQJGYSSMBLD-UHFFFAOYSA-N
XLogP3.67
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one?
The IUPAC name of 1-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one (CID 147081224) is 1-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one?
The canonical SMILES for 1-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one is Cc1nn(C(F)F)cc1S(=O)(=O)n1ncc2ccc(CC(=O)Cc3ccc(F)cc3)cc21.
What is the InChIKey of 1-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one?
The InChIKey is BGYOQJGYSSMBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3S/c1-13-20(12-27(26-13)21(23)24)32(30,31)28-19-10-15(2-5-16(19)11-25-28)9-18(29)8-14-3-6-17(22)7-4-14/h2-7,10-12,21H,8-9H2,1H3.
What are the key properties of 1-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one?
1-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one has a molecular weight of 462.45 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-3-(4-fluorophenyl)propan-2-one is sourced from PubChem (CID 147081224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).