(4S,6S)-4-fluoro-6-phenyl-1,4,5,6-tetrahydropyrrolo[1,2-b]pyrazole-2-thione

C12H11FN2S — CID 138586240

IUPAC(4S,6S)-4-fluoro-6-phenyl-1,4,5,6-tetrahydropyrrolo[1,2-b]pyrazole-2-thione
SMILESF[C@H]1C[C@@H](c2ccccc2)n2[nH]c(=S)cc21
InChIInChI=1S/C12H11FN2S/c13-9-6-10(8-4-2-1-3-5-8)15-11(9)7-12(16)14-15/h1-5,7,9-10H,6H2,(H,14,16)/t9-,10-/m0/s1
InChIKeySKWVHPVAYSEONV-UWVGGRQHSA-N
MW234.30 g/mol
LogP3.55
Rot. Bonds1

About (4S,6S)-4-fluoro-6-phenyl-1,4,5,6-tetrahydropyrrolo[1,2-b]pyrazole-2-thione

(4S,6S)-4-fluoro-6-phenyl-1,4,5,6-tetrahydropyrrolo[1,2-b]pyrazole-2-thione (PubChem CID 138586240) has the molecular formula C12H11FN2S and a molecular weight of 234.30 g/mol. Its IUPAC name is (4S,6S)-4-fluoro-6-phenyl-1,4,5,6-tetrahydropyrrolo[1,2-b]pyrazole-2-thione.

Molecular Properties

Compound Name(4S,6S)-4-fluoro-6-phenyl-1,4,5,6-tetrahydropyrrolo[1,2-b]pyrazole-2-thione
PubChem CID138586240
Molecular FormulaC12H11FN2S
Molecular Weight234.30 g/mol
Exact Mass234.06
IUPAC Name(4S,6S)-4-fluoro-6-phenyl-1,4,5,6-tetrahydropyrrolo[1,2-b]pyrazole-2-thione
SMILESF[C@H]1C[C@@H](c2ccccc2)n2[nH]c(=S)cc21
InChIInChI=1S/C12H11FN2S/c13-9-6-10(8-4-2-1-3-5-8)15-11(9)7-12(16)14-15/h1-5,7,9-10H,6H2,(H,14,16)/t9-,10-/m0/s1
InChIKeySKWVHPVAYSEONV-UWVGGRQHSA-N
XLogP3.55
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4R,6R)-2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
CID 138586228
(5S,7S)-7-fluoro-5-(4-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
CID 138585915
(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-amine
CID 138543248
(5S,7R)-2-bromo-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 137408329
(2R)-1-chloro-2-phenylaziridine
CID 13129910
(5S,7S)-7-fluoro-5-phenyl-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605517
(5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 134571253
7-fluoro-5-(2-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
CID 142577338
(2S,3S)-3-fluoro-2-phenylazetidine
CID 118903296
CID 174072498
CID 174072498
2-(2,2-difluorocyclopropyl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543296
cyclobutyl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137408105

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-fluoro-6-phenyl-1,4,5,6-tetrahydropyrrolo[1,2-b]pyrazole-2-thione?
The IUPAC name of (4S,6S)-4-fluoro-6-phenyl-1,4,5,6-tetrahydropyrrolo[1,2-b]pyrazole-2-thione (CID 138586240) is (4S,6S)-4-fluoro-6-phenyl-1,4,5,6-tetrahydropyrrolo[1,2-b]pyrazole-2-thione.
What is the SMILES notation for (4S,6S)-4-fluoro-6-phenyl-1,4,5,6-tetrahydropyrrolo[1,2-b]pyrazole-2-thione?
The canonical SMILES for (4S,6S)-4-fluoro-6-phenyl-1,4,5,6-tetrahydropyrrolo[1,2-b]pyrazole-2-thione is F[C@H]1C[C@@H](c2ccccc2)n2[nH]c(=S)cc21.
What is the InChIKey of (4S,6S)-4-fluoro-6-phenyl-1,4,5,6-tetrahydropyrrolo[1,2-b]pyrazole-2-thione?
The InChIKey is SKWVHPVAYSEONV-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H11FN2S/c13-9-6-10(8-4-2-1-3-5-8)15-11(9)7-12(16)14-15/h1-5,7,9-10H,6H2,(H,14,16)/t9-,10-/m0/s1.
What are the key properties of (4S,6S)-4-fluoro-6-phenyl-1,4,5,6-tetrahydropyrrolo[1,2-b]pyrazole-2-thione?
(4S,6S)-4-fluoro-6-phenyl-1,4,5,6-tetrahydropyrrolo[1,2-b]pyrazole-2-thione has a molecular weight of 234.30 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-fluoro-6-phenyl-1,4,5,6-tetrahydropyrrolo[1,2-b]pyrazole-2-thione is sourced from PubChem (CID 138586240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).