5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile

C23H26FN5O4Si — CID 164719347

IUPAC5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile
SMILESC[Si](C)(C)CCOCn1nc(C#N)cc1C(=O)c1ccnn1-c1ccc(F)cc1C1OCCO1
InChIInChI=1S/C23H26FN5O4Si/c1-34(2,3)11-10-31-15-28-21(13-17(14-25)27-28)22(30)20-6-7-26-29(20)19-5-4-16(24)12-18(19)23-32-8-9-33-23/h4-7,12-13,23H,8-11,15H2,1-3H3
InChIKeyIWUCIPWMIVWWGV-UHFFFAOYSA-N
MW483.58 g/mol
LogP3.67
Rot. Bonds9

About 5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile

5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile (PubChem CID 164719347) has the molecular formula C23H26FN5O4Si and a molecular weight of 483.58 g/mol. Its IUPAC name is 5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile
PubChem CID164719347
Molecular FormulaC23H26FN5O4Si
Molecular Weight483.58 g/mol
Exact Mass483.17
IUPAC Name5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile
SMILESC[Si](C)(C)CCOCn1nc(C#N)cc1C(=O)c1ccnn1-c1ccc(F)cc1C1OCCO1
InChIInChI=1S/C23H26FN5O4Si/c1-34(2,3)11-10-31-15-28-21(13-17(14-25)27-28)22(30)20-6-7-26-29(20)19-5-4-16(24)12-18(19)23-32-8-9-33-23/h4-7,12-13,23H,8-11,15H2,1-3H3
InChIKeyIWUCIPWMIVWWGV-UHFFFAOYSA-N
XLogP3.67
TPSA104.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile (CID 164719347) is 5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile is C[Si](C)(C)CCOCn1nc(C#N)cc1C(=O)c1ccnn1-c1ccc(F)cc1C1OCCO1.
What is the InChIKey of 5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile?
The InChIKey is IWUCIPWMIVWWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O4Si/c1-34(2,3)11-10-31-15-28-21(13-17(14-25)27-28)22(30)20-6-7-26-29(20)19-5-4-16(24)12-18(19)23-32-8-9-33-23/h4-7,12-13,23H,8-11,15H2,1-3H3.
What are the key properties of 5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile?
5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile has a molecular weight of 483.58 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 164719347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).