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

C13H13F3N2O2S — CID 142577346

IUPACbenzene;(4R)-2-(difluoromethylsulfonyl)-4-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESO=S(=O)(c1cc2n(n1)CC[C@H]2F)C(F)F.c1ccccc1
InChIInChI=1S/C7H7F3N2O2S.C6H6/c8-4-1-2-12-5(4)3-6(11-12)15(13,14)7(9)10;1-2-4-6-5-3-1/h3-4,7H,1-2H2;1-6H/t4-;/m1./s1
InChIKeyLYRPZXRMAJVVSF-PGMHMLKASA-N
MW318.32 g/mol
LogP2.98
Rot. Bonds2

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

benzene;(4R)-2-(difluoromethylsulfonyl)-4-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (PubChem CID 142577346) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is benzene;(4R)-2-(difluoromethylsulfonyl)-4-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.

Molecular Properties

Compound Namebenzene;(4R)-2-(difluoromethylsulfonyl)-4-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
PubChem CID142577346
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Namebenzene;(4R)-2-(difluoromethylsulfonyl)-4-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESO=S(=O)(c1cc2n(n1)CC[C@H]2F)C(F)F.c1ccccc1
InChIInChI=1S/C7H7F3N2O2S.C6H6/c8-4-1-2-12-5(4)3-6(11-12)15(13,14)7(9)10;1-2-4-6-5-3-1/h3-4,7H,1-2H2;1-6H/t4-;/m1./s1
InChIKeyLYRPZXRMAJVVSF-PGMHMLKASA-N
XLogP2.98
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzene;(4R)-2-(difluoromethylsulfonyl)-4-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The IUPAC name of benzene;(4R)-2-(difluoromethylsulfonyl)-4-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (CID 142577346) is benzene;(4R)-2-(difluoromethylsulfonyl)-4-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.
What is the SMILES notation for benzene;(4R)-2-(difluoromethylsulfonyl)-4-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The canonical SMILES for benzene;(4R)-2-(difluoromethylsulfonyl)-4-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is O=S(=O)(c1cc2n(n1)CC[C@H]2F)C(F)F.c1ccccc1.
What is the InChIKey of benzene;(4R)-2-(difluoromethylsulfonyl)-4-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The InChIKey is LYRPZXRMAJVVSF-PGMHMLKASA-N. The full InChI is InChI=1S/C7H7F3N2O2S.C6H6/c8-4-1-2-12-5(4)3-6(11-12)15(13,14)7(9)10;1-2-4-6-5-3-1/h3-4,7H,1-2H2;1-6H/t4-;/m1./s1.
What are the key properties of benzene;(4R)-2-(difluoromethylsulfonyl)-4-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
benzene;(4R)-2-(difluoromethylsulfonyl)-4-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole has a molecular weight of 318.32 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;(4R)-2-(difluoromethylsulfonyl)-4-fluoro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is sourced from PubChem (CID 142577346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).