2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl-trimethylsilane

C19H16F5N3Si — CID 67000647

IUPAC2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl-trimethylsilane
SMILESC[Si](C)(C)C#Cc1cnn2c(C(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C19H16F5N3Si/c1-28(2,3)9-8-13-11-25-27-16(17(20)21)10-15(26-18(13)27)12-4-6-14(7-5-12)19(22,23)24/h4-7,10-11,17H,1-3H3
InChIKeyHKXPATUCCFNVEA-UHFFFAOYSA-N
MW409.43 g/mol
LogP5.58
Rot. Bonds2

About 2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl-trimethylsilane

2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl-trimethylsilane (PubChem CID 67000647) has the molecular formula C19H16F5N3Si and a molecular weight of 409.43 g/mol. Its IUPAC name is 2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl-trimethylsilane
PubChem CID67000647
Molecular FormulaC19H16F5N3Si
Molecular Weight409.43 g/mol
Exact Mass409.10
IUPAC Name2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl-trimethylsilane
SMILESC[Si](C)(C)C#Cc1cnn2c(C(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C19H16F5N3Si/c1-28(2,3)9-8-13-11-25-27-16(17(20)21)10-15(26-18(13)27)12-4-6-14(7-5-12)19(22,23)24/h4-7,10-11,17H,1-3H3
InChIKeyHKXPATUCCFNVEA-UHFFFAOYSA-N
XLogP5.58
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.43
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl-trimethylsilane (CID 67000647) is 2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl-trimethylsilane is C[Si](C)(C)C#Cc1cnn2c(C(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12.
What is the InChIKey of 2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl-trimethylsilane?
The InChIKey is HKXPATUCCFNVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5N3Si/c1-28(2,3)9-8-13-11-25-27-16(17(20)21)10-15(26-18(13)27)12-4-6-14(7-5-12)19(22,23)24/h4-7,10-11,17H,1-3H3.
What are the key properties of 2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl-trimethylsilane?
2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl-trimethylsilane has a molecular weight of 409.43 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 67000647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).