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

C23H27FN4O5Si — CID 164718777

IUPAC5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbaldehyde
SMILESC[Si](C)(C)CCOCn1nc(C=O)cc1C(=O)c1ccnn1-c1ccc(F)cc1C1OCCO1
InChIInChI=1S/C23H27FN4O5Si/c1-34(2,3)11-10-31-15-27-21(13-17(14-29)26-27)22(30)20-6-7-25-28(20)19-5-4-16(24)12-18(19)23-32-8-9-33-23/h4-7,12-14,23H,8-11,15H2,1-3H3
InChIKeyHPRZFPUGDIHPIU-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.61
Rot. Bonds10

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

5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbaldehyde (PubChem CID 164718777) has the molecular formula C23H27FN4O5Si and a molecular weight of 486.58 g/mol. Its IUPAC name is 5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbaldehyde
PubChem CID164718777
Molecular FormulaC23H27FN4O5Si
Molecular Weight486.58 g/mol
Exact Mass486.17
IUPAC Name5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbaldehyde
SMILESC[Si](C)(C)CCOCn1nc(C=O)cc1C(=O)c1ccnn1-c1ccc(F)cc1C1OCCO1
InChIInChI=1S/C23H27FN4O5Si/c1-34(2,3)11-10-31-15-27-21(13-17(14-29)26-27)22(30)20-6-7-25-28(20)19-5-4-16(24)12-18(19)23-32-8-9-33-23/h4-7,12-14,23H,8-11,15H2,1-3H3
InChIKeyHPRZFPUGDIHPIU-UHFFFAOYSA-N
XLogP3.61
TPSA97.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-carbaldehyde?
The IUPAC name of 5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbaldehyde (CID 164718777) is 5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbaldehyde.
What is the SMILES notation for 5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbaldehyde?
The canonical SMILES for 5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbaldehyde is C[Si](C)(C)CCOCn1nc(C=O)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-carbaldehyde?
The InChIKey is HPRZFPUGDIHPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O5Si/c1-34(2,3)11-10-31-15-27-21(13-17(14-29)26-27)22(30)20-6-7-25-28(20)19-5-4-16(24)12-18(19)23-32-8-9-33-23/h4-7,12-14,23H,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-carbaldehyde?
5-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbaldehyde has a molecular weight of 486.58 g/mol, XLogP of 3.61, 10 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-carbaldehyde is sourced from PubChem (CID 164718777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).