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

C14H12FN3O2S — CID 138585840

IUPAC2-[[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfonyl]acetonitrile
SMILESN#CCS(=O)(=O)c1cc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C14H12FN3O2S/c15-11-8-12(10-4-2-1-3-5-10)18-13(11)9-14(17-18)21(19,20)7-6-16/h1-5,9,11-12H,7-8H2/t11-,12-/m0/s1
InChIKeyCAVUKUITODYBLQ-RYUDHWBXSA-N
MW305.33 g/mol
LogP2.18
Rot. Bonds3

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

2-[[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfonyl]acetonitrile (PubChem CID 138585840) has the molecular formula C14H12FN3O2S and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfonyl]acetonitrile.

Molecular Properties

Compound Name2-[[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfonyl]acetonitrile
PubChem CID138585840
Molecular FormulaC14H12FN3O2S
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC Name2-[[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfonyl]acetonitrile
SMILESN#CCS(=O)(=O)c1cc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C14H12FN3O2S/c15-11-8-12(10-4-2-1-3-5-10)18-13(11)9-14(17-18)21(19,20)7-6-16/h1-5,9,11-12H,7-8H2/t11-,12-/m0/s1
InChIKeyCAVUKUITODYBLQ-RYUDHWBXSA-N
XLogP2.18
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfonyl]acetonitrile?
The IUPAC name of 2-[[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfonyl]acetonitrile (CID 138585840) is 2-[[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfonyl]acetonitrile.
What is the SMILES notation for 2-[[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfonyl]acetonitrile?
The canonical SMILES for 2-[[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfonyl]acetonitrile is N#CCS(=O)(=O)c1cc2n(n1)[C@H](c1ccccc1)C[C@@H]2F.
What is the InChIKey of 2-[[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfonyl]acetonitrile?
The InChIKey is CAVUKUITODYBLQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H12FN3O2S/c15-11-8-12(10-4-2-1-3-5-10)18-13(11)9-14(17-18)21(19,20)7-6-16/h1-5,9,11-12H,7-8H2/t11-,12-/m0/s1.
What are the key properties of 2-[[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfonyl]acetonitrile?
2-[[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfonyl]acetonitrile has a molecular weight of 305.33 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S,6S)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl]sulfonyl]acetonitrile is sourced from PubChem (CID 138585840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).