4-bromo-1-[[(3S,4S)-3-fluoro-4-iodocyclopentyl]methyl]pyrazole

C9H11BrFIN2 — CID 137388787

IUPAC4-bromo-1-[[(3S,4S)-3-fluoro-4-iodocyclopentyl]methyl]pyrazole
SMILESF[C@H]1CC(Cn2cc(Br)cn2)C[C@@H]1I
InChIInChI=1S/C9H11BrFIN2/c10-7-3-13-14(5-7)4-6-1-8(11)9(12)2-6/h3,5-6,8-9H,1-2,4H2/t6?,8-,9-/m0/s1
InChIKeyXAUYPCSYJJQSDE-KBNZOQNLSA-N
MW373.01 g/mol
LogP3.20
Rot. Bonds2

About 4-bromo-1-[[(3S,4S)-3-fluoro-4-iodocyclopentyl]methyl]pyrazole

4-bromo-1-[[(3S,4S)-3-fluoro-4-iodocyclopentyl]methyl]pyrazole (PubChem CID 137388787) has the molecular formula C9H11BrFIN2 and a molecular weight of 373.01 g/mol. Its IUPAC name is 4-bromo-1-[[(3S,4S)-3-fluoro-4-iodocyclopentyl]methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-[[(3S,4S)-3-fluoro-4-iodocyclopentyl]methyl]pyrazole
PubChem CID137388787
Molecular FormulaC9H11BrFIN2
Molecular Weight373.01 g/mol
Exact Mass371.91
IUPAC Name4-bromo-1-[[(3S,4S)-3-fluoro-4-iodocyclopentyl]methyl]pyrazole
SMILESF[C@H]1CC(Cn2cc(Br)cn2)C[C@@H]1I
InChIInChI=1S/C9H11BrFIN2/c10-7-3-13-14(5-7)4-6-1-8(11)9(12)2-6/h3,5-6,8-9H,1-2,4H2/t6?,8-,9-/m0/s1
InChIKeyXAUYPCSYJJQSDE-KBNZOQNLSA-N
XLogP3.20
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.01
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[(3S,4S)-3-fluoro-4-iodocyclopentyl]methyl]pyrazole?
The IUPAC name of 4-bromo-1-[[(3S,4S)-3-fluoro-4-iodocyclopentyl]methyl]pyrazole (CID 137388787) is 4-bromo-1-[[(3S,4S)-3-fluoro-4-iodocyclopentyl]methyl]pyrazole.
What is the SMILES notation for 4-bromo-1-[[(3S,4S)-3-fluoro-4-iodocyclopentyl]methyl]pyrazole?
The canonical SMILES for 4-bromo-1-[[(3S,4S)-3-fluoro-4-iodocyclopentyl]methyl]pyrazole is F[C@H]1CC(Cn2cc(Br)cn2)C[C@@H]1I.
What is the InChIKey of 4-bromo-1-[[(3S,4S)-3-fluoro-4-iodocyclopentyl]methyl]pyrazole?
The InChIKey is XAUYPCSYJJQSDE-KBNZOQNLSA-N. The full InChI is InChI=1S/C9H11BrFIN2/c10-7-3-13-14(5-7)4-6-1-8(11)9(12)2-6/h3,5-6,8-9H,1-2,4H2/t6?,8-,9-/m0/s1.
What are the key properties of 4-bromo-1-[[(3S,4S)-3-fluoro-4-iodocyclopentyl]methyl]pyrazole?
4-bromo-1-[[(3S,4S)-3-fluoro-4-iodocyclopentyl]methyl]pyrazole has a molecular weight of 373.01 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[[(3S,4S)-3-fluoro-4-iodocyclopentyl]methyl]pyrazole is sourced from PubChem (CID 137388787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).