3-[2-chloro-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]propan-1-ol

C19H26ClF2N3O5Si — CID 153278805

IUPAC3-[2-chloro-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]propan-1-ol
SMILESC[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(Cl)c(CCCO)cc1OC(F)F
InChIInChI=1S/C19H26ClF2N3O5Si/c1-31(2,3)8-7-29-12-24-18(16(11-23-24)25(27)28)14-10-15(20)13(5-4-6-26)9-17(14)30-19(21)22/h9-11,19,26H,4-8,12H2,1-3H3
InChIKeyWDXCCDDYMNKISI-UHFFFAOYSA-N
MW477.97 g/mol
LogP4.95
Rot. Bonds12

About 3-[2-chloro-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]propan-1-ol

3-[2-chloro-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]propan-1-ol (PubChem CID 153278805) has the molecular formula C19H26ClF2N3O5Si and a molecular weight of 477.97 g/mol. Its IUPAC name is 3-[2-chloro-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-chloro-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]propan-1-ol
PubChem CID153278805
Molecular FormulaC19H26ClF2N3O5Si
Molecular Weight477.97 g/mol
Exact Mass477.13
IUPAC Name3-[2-chloro-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]propan-1-ol
SMILESC[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(Cl)c(CCCO)cc1OC(F)F
InChIInChI=1S/C19H26ClF2N3O5Si/c1-31(2,3)8-7-29-12-24-18(16(11-23-24)25(27)28)14-10-15(20)13(5-4-6-26)9-17(14)30-19(21)22/h9-11,19,26H,4-8,12H2,1-3H3
InChIKeyWDXCCDDYMNKISI-UHFFFAOYSA-N
XLogP4.95
TPSA99.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]propan-1-ol?
The IUPAC name of 3-[2-chloro-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]propan-1-ol (CID 153278805) is 3-[2-chloro-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]propan-1-ol.
What is the SMILES notation for 3-[2-chloro-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]propan-1-ol?
The canonical SMILES for 3-[2-chloro-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]propan-1-ol is C[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(Cl)c(CCCO)cc1OC(F)F.
What is the InChIKey of 3-[2-chloro-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]propan-1-ol?
The InChIKey is WDXCCDDYMNKISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClF2N3O5Si/c1-31(2,3)8-7-29-12-24-18(16(11-23-24)25(27)28)14-10-15(20)13(5-4-6-26)9-17(14)30-19(21)22/h9-11,19,26H,4-8,12H2,1-3H3.
What are the key properties of 3-[2-chloro-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]propan-1-ol?
3-[2-chloro-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]propan-1-ol has a molecular weight of 477.97 g/mol, XLogP of 4.95, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]propan-1-ol is sourced from PubChem (CID 153278805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).