2-[[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane

C19H26F2N4O3Si — CID 175018323

IUPAC2-[[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc(N2CCC[C@@H]2c2cc(F)ccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H26F2N4O3Si/c1-29(2,3)10-9-28-13-24-19(25(26)27)12-18(22-24)23-8-4-5-17(23)15-11-14(20)6-7-16(15)21/h6-7,11-12,17H,4-5,8-10,13H2,1-3H3/t17-/m1/s1
InChIKeyCGGJSKVTSAUQDS-QGZVFWFLSA-N
MW424.52 g/mol
LogP4.72
Rot. Bonds8

About 2-[[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 175018323) has the molecular formula C19H26F2N4O3Si and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-[[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID175018323
Molecular FormulaC19H26F2N4O3Si
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name2-[[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc(N2CCC[C@@H]2c2cc(F)ccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H26F2N4O3Si/c1-29(2,3)10-9-28-13-24-19(25(26)27)12-18(22-24)23-8-4-5-17(23)15-11-14(20)6-7-16(15)21/h6-7,11-12,17H,4-5,8-10,13H2,1-3H3/t17-/m1/s1
InChIKeyCGGJSKVTSAUQDS-QGZVFWFLSA-N
XLogP4.72
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

ethyl 3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-5-carboxylate
CID 151106349
2-[(3-methoxy-5-nitropyrazol-1-yl)methoxy]ethyl-trimethylsilane
CID 66614142
2-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-4-nitro-1H-pyrrole
CID 174941019
trimethyl-[2-[(5-nitropyrazol-1-yl)methoxy]ethyl]silane
CID 133058723
1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 156771241
1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea
CID 175134138
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(ethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 139449700
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 139449703
1-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazol-1-yl]ethyl]imidazolidin-2-one
CID 141292506
2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-c]pyrimidine-3-carboxylic acid
CID 146257068
(2S)-2-(2,5-difluorophenyl)-1-methylpyrrolidine
CID 139526642
2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139449662

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 175018323) is 2-[[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1nc(N2CCC[C@@H]2c2cc(F)ccc2F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is CGGJSKVTSAUQDS-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H26F2N4O3Si/c1-29(2,3)10-9-28-13-24-19(25(26)27)12-18(22-24)23-8-4-5-17(23)15-11-14(20)6-7-16(15)21/h6-7,11-12,17H,4-5,8-10,13H2,1-3H3/t17-/m1/s1.
What are the key properties of 2-[[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 424.52 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 175018323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).