1-[2-chloro-4-(difluoromethoxy)-5-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]ethane-1,2-diol

C18H24ClF2N3O6Si — CID 153278779

IUPAC1-[2-chloro-4-(difluoromethoxy)-5-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]ethane-1,2-diol
SMILESC[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(C(O)CO)c(Cl)cc1OC(F)F
InChIInChI=1S/C18H24ClF2N3O6Si/c1-31(2,3)5-4-29-10-23-17(14(8-22-23)24(27)28)12-6-11(15(26)9-25)13(19)7-16(12)30-18(20)21/h6-8,15,18,25-26H,4-5,9-10H2,1-3H3
InChIKeyRBTHOQSZSZOODJ-UHFFFAOYSA-N
MW479.94 g/mol
LogP4.05
Rot. Bonds11

About 1-[2-chloro-4-(difluoromethoxy)-5-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]ethane-1,2-diol

1-[2-chloro-4-(difluoromethoxy)-5-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]ethane-1,2-diol (PubChem CID 153278779) has the molecular formula C18H24ClF2N3O6Si and a molecular weight of 479.94 g/mol. Its IUPAC name is 1-[2-chloro-4-(difluoromethoxy)-5-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-chloro-4-(difluoromethoxy)-5-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]ethane-1,2-diol
PubChem CID153278779
Molecular FormulaC18H24ClF2N3O6Si
Molecular Weight479.94 g/mol
Exact Mass479.11
IUPAC Name1-[2-chloro-4-(difluoromethoxy)-5-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]ethane-1,2-diol
SMILESC[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(C(O)CO)c(Cl)cc1OC(F)F
InChIInChI=1S/C18H24ClF2N3O6Si/c1-31(2,3)5-4-29-10-23-17(14(8-22-23)24(27)28)12-6-11(15(26)9-25)13(19)7-16(12)30-18(20)21/h6-8,15,18,25-26H,4-5,9-10H2,1-3H3
InChIKeyRBTHOQSZSZOODJ-UHFFFAOYSA-N
XLogP4.05
TPSA119.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 54.05
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(difluoromethoxy)-5-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]ethane-1,2-diol?
The IUPAC name of 1-[2-chloro-4-(difluoromethoxy)-5-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]ethane-1,2-diol (CID 153278779) is 1-[2-chloro-4-(difluoromethoxy)-5-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]ethane-1,2-diol.
What is the SMILES notation for 1-[2-chloro-4-(difluoromethoxy)-5-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]ethane-1,2-diol?
The canonical SMILES for 1-[2-chloro-4-(difluoromethoxy)-5-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]ethane-1,2-diol is C[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(C(O)CO)c(Cl)cc1OC(F)F.
What is the InChIKey of 1-[2-chloro-4-(difluoromethoxy)-5-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]ethane-1,2-diol?
The InChIKey is RBTHOQSZSZOODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClF2N3O6Si/c1-31(2,3)5-4-29-10-23-17(14(8-22-23)24(27)28)12-6-11(15(26)9-25)13(19)7-16(12)30-18(20)21/h6-8,15,18,25-26H,4-5,9-10H2,1-3H3.
What are the key properties of 1-[2-chloro-4-(difluoromethoxy)-5-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]ethane-1,2-diol?
1-[2-chloro-4-(difluoromethoxy)-5-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]ethane-1,2-diol has a molecular weight of 479.94 g/mol, XLogP of 4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(difluoromethoxy)-5-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]ethane-1,2-diol is sourced from PubChem (CID 153278779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).