[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(3,3,3-trifluoro-1-sulfanylpropyl)carbamate

C16H25F3N4O2S — CID 155040852

IUPAC[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(3,3,3-trifluoro-1-sulfanylpropyl)carbamate
SMILESCC(C)(C)n1nc([C@H]2CC[C@@H](OC(=O)NC(S)CC(F)(F)F)C2)cc1N
InChIInChI=1S/C16H25F3N4O2S/c1-15(2,3)23-12(20)7-11(22-23)9-4-5-10(6-9)25-14(24)21-13(26)8-16(17,18)19/h7,9-10,13,26H,4-6,8,20H2,1-3H3,(H,21,24)/t9-,10+,13?/m0/s1
InChIKeyQXCDQAJIEIFLGB-RGPRDZHESA-N
MW394.46 g/mol
LogP3.79
Rot. Bonds4

About [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(3,3,3-trifluoro-1-sulfanylpropyl)carbamate

[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(3,3,3-trifluoro-1-sulfanylpropyl)carbamate (PubChem CID 155040852) has the molecular formula C16H25F3N4O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(3,3,3-trifluoro-1-sulfanylpropyl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(3,3,3-trifluoro-1-sulfanylpropyl)carbamate
PubChem CID155040852
Molecular FormulaC16H25F3N4O2S
Molecular Weight394.46 g/mol
Exact Mass394.17
IUPAC Name[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(3,3,3-trifluoro-1-sulfanylpropyl)carbamate
SMILESCC(C)(C)n1nc([C@H]2CC[C@@H](OC(=O)NC(S)CC(F)(F)F)C2)cc1N
InChIInChI=1S/C16H25F3N4O2S/c1-15(2,3)23-12(20)7-11(22-23)9-4-5-10(6-9)25-14(24)21-13(26)8-16(17,18)19/h7,9-10,13,26H,4-6,8,20H2,1-3H3,(H,21,24)/t9-,10+,13?/m0/s1
InChIKeyQXCDQAJIEIFLGB-RGPRDZHESA-N
XLogP3.79
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(3,3,3-trifluoro-1-sulfanylpropyl)carbamate?
The IUPAC name of [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(3,3,3-trifluoro-1-sulfanylpropyl)carbamate (CID 155040852) is [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(3,3,3-trifluoro-1-sulfanylpropyl)carbamate.
What is the SMILES notation for [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(3,3,3-trifluoro-1-sulfanylpropyl)carbamate?
The canonical SMILES for [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(3,3,3-trifluoro-1-sulfanylpropyl)carbamate is CC(C)(C)n1nc([C@H]2CC[C@@H](OC(=O)NC(S)CC(F)(F)F)C2)cc1N.
What is the InChIKey of [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(3,3,3-trifluoro-1-sulfanylpropyl)carbamate?
The InChIKey is QXCDQAJIEIFLGB-RGPRDZHESA-N. The full InChI is InChI=1S/C16H25F3N4O2S/c1-15(2,3)23-12(20)7-11(22-23)9-4-5-10(6-9)25-14(24)21-13(26)8-16(17,18)19/h7,9-10,13,26H,4-6,8,20H2,1-3H3,(H,21,24)/t9-,10+,13?/m0/s1.
What are the key properties of [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(3,3,3-trifluoro-1-sulfanylpropyl)carbamate?
[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(3,3,3-trifluoro-1-sulfanylpropyl)carbamate has a molecular weight of 394.46 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(3,3,3-trifluoro-1-sulfanylpropyl)carbamate is sourced from PubChem (CID 155040852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).