benzene;2-(difluoromethylsulfonyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hydrofluoride

C13H15F3N2O2S — CID 142577330

IUPACbenzene;2-(difluoromethylsulfonyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hydrofluoride
SMILESF.O=S(=O)(c1cc2n(n1)CCC2)C(F)F.c1ccccc1
InChIInChI=1S/C7H8F2N2O2S.C6H6.FH/c8-7(9)14(12,13)6-4-5-2-1-3-11(5)10-6;1-2-4-6-5-3-1;/h4,7H,1-3H2;1-6H;1H
InChIKeyTVAQVQPPRWCITH-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.66
Rot. Bonds2

About benzene;2-(difluoromethylsulfonyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hydrofluoride

benzene;2-(difluoromethylsulfonyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hydrofluoride (PubChem CID 142577330) has the molecular formula C13H15F3N2O2S and a molecular weight of 320.34 g/mol. Its IUPAC name is benzene;2-(difluoromethylsulfonyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hydrofluoride.

Molecular Properties

Compound Namebenzene;2-(difluoromethylsulfonyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hydrofluoride
PubChem CID142577330
Molecular FormulaC13H15F3N2O2S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Namebenzene;2-(difluoromethylsulfonyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hydrofluoride
SMILESF.O=S(=O)(c1cc2n(n1)CCC2)C(F)F.c1ccccc1
InChIInChI=1S/C7H8F2N2O2S.C6H6.FH/c8-7(9)14(12,13)6-4-5-2-1-3-11(5)10-6;1-2-4-6-5-3-1;/h4,7H,1-3H2;1-6H;1H
InChIKeyTVAQVQPPRWCITH-UHFFFAOYSA-N
XLogP2.66
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzene;2-(difluoromethylsulfonyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hydrofluoride?
The IUPAC name of benzene;2-(difluoromethylsulfonyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hydrofluoride (CID 142577330) is benzene;2-(difluoromethylsulfonyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hydrofluoride.
What is the SMILES notation for benzene;2-(difluoromethylsulfonyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hydrofluoride?
The canonical SMILES for benzene;2-(difluoromethylsulfonyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hydrofluoride is F.O=S(=O)(c1cc2n(n1)CCC2)C(F)F.c1ccccc1.
What is the InChIKey of benzene;2-(difluoromethylsulfonyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hydrofluoride?
The InChIKey is TVAQVQPPRWCITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O2S.C6H6.FH/c8-7(9)14(12,13)6-4-5-2-1-3-11(5)10-6;1-2-4-6-5-3-1;/h4,7H,1-3H2;1-6H;1H.
What are the key properties of benzene;2-(difluoromethylsulfonyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hydrofluoride?
benzene;2-(difluoromethylsulfonyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hydrofluoride has a molecular weight of 320.34 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-(difluoromethylsulfonyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hydrofluoride is sourced from PubChem (CID 142577330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).