2-[(S)-[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfinyl]acetonitrile

C14H12FN3OS — CID 138585872

IUPAC2-[(S)-[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfinyl]acetonitrile
SMILESN#CC[S@](=O)c1cc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C14H12FN3OS/c15-11-8-12(10-4-2-1-3-5-10)18-13(11)9-14(17-18)20(19)7-6-16/h1-5,9,11-12H,7-8H2/t11-,12-,20-/m0/s1
InChIKeyKYAXWGRIOQZKSH-PVUDRZGPSA-N
MW289.34 g/mol
LogP2.52
Rot. Bonds3

About 2-[(S)-[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfinyl]acetonitrile

2-[(S)-[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfinyl]acetonitrile (PubChem CID 138585872) has the molecular formula C14H12FN3OS and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[(S)-[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfinyl]acetonitrile.

Molecular Properties

Compound Name2-[(S)-[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfinyl]acetonitrile
PubChem CID138585872
Molecular FormulaC14H12FN3OS
Molecular Weight289.34 g/mol
Exact Mass289.07
IUPAC Name2-[(S)-[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfinyl]acetonitrile
SMILESN#CC[S@](=O)c1cc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C14H12FN3OS/c15-11-8-12(10-4-2-1-3-5-10)18-13(11)9-14(17-18)20(19)7-6-16/h1-5,9,11-12H,7-8H2/t11-,12-,20-/m0/s1
InChIKeyKYAXWGRIOQZKSH-PVUDRZGPSA-N
XLogP2.52
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfinyl]acetonitrile?
The IUPAC name of 2-[(S)-[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfinyl]acetonitrile (CID 138585872) is 2-[(S)-[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfinyl]acetonitrile.
What is the SMILES notation for 2-[(S)-[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfinyl]acetonitrile?
The canonical SMILES for 2-[(S)-[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfinyl]acetonitrile is N#CC[S@](=O)c1cc2n(n1)[C@H](c1ccccc1)C[C@@H]2F.
What is the InChIKey of 2-[(S)-[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfinyl]acetonitrile?
The InChIKey is KYAXWGRIOQZKSH-PVUDRZGPSA-N. The full InChI is InChI=1S/C14H12FN3OS/c15-11-8-12(10-4-2-1-3-5-10)18-13(11)9-14(17-18)20(19)7-6-16/h1-5,9,11-12H,7-8H2/t11-,12-,20-/m0/s1.
What are the key properties of 2-[(S)-[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfinyl]acetonitrile?
2-[(S)-[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfinyl]acetonitrile has a molecular weight of 289.34 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfinyl]acetonitrile is sourced from PubChem (CID 138585872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).