[(1R,3S)-3-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate

C21H28BrN3O6Si — CID 171853407

IUPAC[(1R,3S)-3-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate
SMILESC[Si](C)(C)CCOCn1nc(Br)cc1[C@H]1CC[C@@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C21H28BrN3O6Si/c1-32(2,3)11-10-29-14-24-19(13-20(22)23-24)15-4-7-18(12-15)31-21(26)30-17-8-5-16(6-9-17)25(27)28/h5-6,8-9,13,15,18H,4,7,10-12,14H2,1-3H3/t15-,18+/m0/s1
InChIKeyYHVHWAQTFTXEQN-MAUKXSAKSA-N
MW526.46 g/mol
LogP5.72
Rot. Bonds9

About [(1R,3S)-3-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate

[(1R,3S)-3-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate (PubChem CID 171853407) has the molecular formula C21H28BrN3O6Si and a molecular weight of 526.46 g/mol. Its IUPAC name is [(1R,3S)-3-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate
PubChem CID171853407
Molecular FormulaC21H28BrN3O6Si
Molecular Weight526.46 g/mol
Exact Mass525.09
IUPAC Name[(1R,3S)-3-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate
SMILESC[Si](C)(C)CCOCn1nc(Br)cc1[C@H]1CC[C@@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C21H28BrN3O6Si/c1-32(2,3)11-10-29-14-24-19(13-20(22)23-24)15-4-7-18(12-15)31-21(26)30-17-8-5-16(6-9-17)25(27)28/h5-6,8-9,13,15,18H,4,7,10-12,14H2,1-3H3/t15-,18+/m0/s1
InChIKeyYHVHWAQTFTXEQN-MAUKXSAKSA-N
XLogP5.72
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.46
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[(1R,3S)-3-[1-tert-butyl-5-[(2-methyl-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
CID 171853409
[(1R,3S)-3-[1-tert-butyl-3-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylsulfamoyl]cyclohexyl]amino]pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate
CID 171794623
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
(4-nitrophenyl) [(1S,3R)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] carbonate
CID 176898696
[(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
CID 170623274
2-[[3-(1-ethoxyethenyl)-5-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane
CID 155574757
trimethyl-[2-[[5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl]silane
CID 147395675
[5-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]boronic acid
CID 170903552
[(1R,3S)-3-[1-tert-butyl-5-[(3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
CID 170623899
[3-[1-tert-butyl-5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
CID 170623661
trimethyl-[2-[(5-nitro-3-pyridin-4-ylindazol-1-yl)methoxy]ethyl]silane
CID 68672964
trimethyl-[2-[[5-(4-nitrophenyl)imidazol-1-yl]methoxy]ethyl]silane
CID 22018541

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate?
The IUPAC name of [(1R,3S)-3-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate (CID 171853407) is [(1R,3S)-3-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [(1R,3S)-3-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate?
The canonical SMILES for [(1R,3S)-3-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate is C[Si](C)(C)CCOCn1nc(Br)cc1[C@H]1CC[C@@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of [(1R,3S)-3-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate?
The InChIKey is YHVHWAQTFTXEQN-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H28BrN3O6Si/c1-32(2,3)11-10-29-14-24-19(13-20(22)23-24)15-4-7-18(12-15)31-21(26)30-17-8-5-16(6-9-17)25(27)28/h5-6,8-9,13,15,18H,4,7,10-12,14H2,1-3H3/t15-,18+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate?
[(1R,3S)-3-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate has a molecular weight of 526.46 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 171853407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).