1-tert-butyl-3-[(1R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-amine

C28H38FN3OSi — CID 169143263

IUPAC1-tert-butyl-3-[(1R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-amine
SMILESCC(C)(C)n1nc([C@@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](F)C2)cc1N
InChIInChI=1S/C28H38FN3OSi/c1-27(2,3)32-26(30)19-24(31-32)20-17-23(29)25(18-20)33-34(28(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,19-20,23,25H,17-18,30H2,1-6H3/t20-,23-,25-/m0/s1
InChIKeyBMGQACDCZZTDHN-OPHFCASCSA-N
MW479.72 g/mol
LogP5.38
Rot. Bonds5

About 1-tert-butyl-3-[(1R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-amine

1-tert-butyl-3-[(1R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-amine (PubChem CID 169143263) has the molecular formula C28H38FN3OSi and a molecular weight of 479.72 g/mol. Its IUPAC name is 1-tert-butyl-3-[(1R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-amine.

Molecular Properties

Compound Name1-tert-butyl-3-[(1R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-amine
PubChem CID169143263
Molecular FormulaC28H38FN3OSi
Molecular Weight479.72 g/mol
Exact Mass479.28
IUPAC Name1-tert-butyl-3-[(1R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-amine
SMILESCC(C)(C)n1nc([C@@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](F)C2)cc1N
InChIInChI=1S/C28H38FN3OSi/c1-27(2,3)32-26(30)19-24(31-32)20-17-23(29)25(18-20)33-34(28(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,19-20,23,25H,17-18,30H2,1-6H3/t20-,23-,25-/m0/s1
InChIKeyBMGQACDCZZTDHN-OPHFCASCSA-N
XLogP5.38
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.72
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(1R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-amine?
The IUPAC name of 1-tert-butyl-3-[(1R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-amine (CID 169143263) is 1-tert-butyl-3-[(1R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-amine.
What is the SMILES notation for 1-tert-butyl-3-[(1R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-amine?
The canonical SMILES for 1-tert-butyl-3-[(1R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-amine is CC(C)(C)n1nc([C@@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](F)C2)cc1N.
What is the InChIKey of 1-tert-butyl-3-[(1R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-amine?
The InChIKey is BMGQACDCZZTDHN-OPHFCASCSA-N. The full InChI is InChI=1S/C28H38FN3OSi/c1-27(2,3)32-26(30)19-24(31-32)20-17-23(29)25(18-20)33-34(28(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,19-20,23,25H,17-18,30H2,1-6H3/t20-,23-,25-/m0/s1.
What are the key properties of 1-tert-butyl-3-[(1R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-amine?
1-tert-butyl-3-[(1R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-amine has a molecular weight of 479.72 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(1R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]pyrazol-5-amine is sourced from PubChem (CID 169143263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).