4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C33H44ClF3N8O3Si — CID 168841751

IUPAC4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCC(C)n1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)CCn3nc(-c4c(Cl)cnn4C(C)C)nc32)cc1OCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H44ClF3N8O3Si/c1-20(2)42-19-26(33(35,36)37)39-30(42)23-11-10-22(16-25(23)47-14-15-48-49(8,9)32(5,6)7)18-43-27(46)12-13-44-31(43)40-29(41-44)28-24(34)17-38-45(28)21(3)4/h10-11,16-17,19-21H,12-15,18H2,1-9H3
InChIKeyJZKWOTILDKKATR-UHFFFAOYSA-N
MW721.30 g/mol
LogP8.18
Rot. Bonds11

About 4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 168841751) has the molecular formula C33H44ClF3N8O3Si and a molecular weight of 721.30 g/mol. Its IUPAC name is 4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID168841751
Molecular FormulaC33H44ClF3N8O3Si
Molecular Weight721.30 g/mol
Exact Mass720.29
IUPAC Name4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCC(C)n1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)CCn3nc(-c4c(Cl)cnn4C(C)C)nc32)cc1OCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H44ClF3N8O3Si/c1-20(2)42-19-26(33(35,36)37)39-30(42)23-11-10-22(16-25(23)47-14-15-48-49(8,9)32(5,6)7)18-43-27(46)12-13-44-31(43)40-29(41-44)28-24(34)17-38-45(28)21(3)4/h10-11,16-17,19-21H,12-15,18H2,1-9H3
InChIKeyJZKWOTILDKKATR-UHFFFAOYSA-N
XLogP8.18
TPSA105.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.30
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 168841751) is 4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is CC(C)n1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)CCn3nc(-c4c(Cl)cnn4C(C)C)nc32)cc1OCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is JZKWOTILDKKATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44ClF3N8O3Si/c1-20(2)42-19-26(33(35,36)37)39-30(42)23-11-10-22(16-25(23)47-14-15-48-49(8,9)32(5,6)7)18-43-27(46)12-13-44-31(43)40-29(41-44)28-24(34)17-38-45(28)21(3)4/h10-11,16-17,19-21H,12-15,18H2,1-9H3.
What are the key properties of 4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 721.30 g/mol, XLogP of 8.18, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 168841751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).