tert-butyl 7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid;trimethylsilyl trifluoromethanesulfonate

C38H43Cl4F3N6O7SSi — CID 158730340

IUPACtert-butyl 7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid;trimethylsilyl trifluoromethanesulfonate
SMILESCC1=C(C(=O)O)C(c2ccc(Cl)c(Cl)c2)n2nc(C)cc2N1.CC1=C(C(=O)OC(C)(C)C)C(c2ccc(Cl)c(Cl)c2)n2nc(C)cc2N1.C[Si](C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H21Cl2N3O2.C15H13Cl2N3O2.C4H9F3O3SSi/c1-10-8-15-22-11(2)16(18(25)26-19(3,4)5)17(24(15)23-10)12-6-7-13(20)14(21)9-12;1-7-5-12-18-8(2)13(15(21)22)14(20(12)19-7)9-3-4-10(16)11(17)6-9;1-12(2,3)10-11(8,9)4(5,6)7/h6-9,17,22H,1-5H3;3-6,14,18H,1-2H3,(H,21,22);1-3H3
InChIKeyILABNVAPCXQWBS-UHFFFAOYSA-N
MW954.76 g/mol
LogP10.69
Rot. Bonds6

About tert-butyl 7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid;trimethylsilyl trifluoromethanesulfonate

tert-butyl 7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid;trimethylsilyl trifluoromethanesulfonate (PubChem CID 158730340) has the molecular formula C38H43Cl4F3N6O7SSi and a molecular weight of 954.76 g/mol. Its IUPAC name is tert-butyl 7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid;trimethylsilyl trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl 7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid;trimethylsilyl trifluoromethanesulfonate
PubChem CID158730340
Molecular FormulaC38H43Cl4F3N6O7SSi
Molecular Weight954.76 g/mol
Exact Mass952.14
IUPAC Nametert-butyl 7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid;trimethylsilyl trifluoromethanesulfonate
SMILESCC1=C(C(=O)O)C(c2ccc(Cl)c(Cl)c2)n2nc(C)cc2N1.CC1=C(C(=O)OC(C)(C)C)C(c2ccc(Cl)c(Cl)c2)n2nc(C)cc2N1.C[Si](C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H21Cl2N3O2.C15H13Cl2N3O2.C4H9F3O3SSi/c1-10-8-15-22-11(2)16(18(25)26-19(3,4)5)17(24(15)23-10)12-6-7-13(20)14(21)9-12;1-7-5-12-18-8(2)13(15(21)22)14(20(12)19-7)9-3-4-10(16)11(17)6-9;1-12(2,3)10-11(8,9)4(5,6)7/h6-9,17,22H,1-5H3;3-6,14,18H,1-2H3,(H,21,22);1-3H3
InChIKeyILABNVAPCXQWBS-UHFFFAOYSA-N
XLogP10.69
TPSA166.67 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.76
LogP ≤ 510.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid;trimethylsilyl trifluoromethanesulfonate with MolForge

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Related Compounds

[7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135528474
[(7R)-7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135450119
7-(3,4-dichlorophenyl)-6-(4-fluorophenyl)sulfonyl-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine
CID 135463504
7-(3,4-dichlorophenyl)-N-ethyl-2,5-dimethyl-N-[(3-methyl-4,5-dihydro-1,2-oxazol-4-yl)sulfonyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135463485
4-[[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]sulfonyl]morpholine
CID 135463476
N-(4-chlorophenyl)sulfonyl-7-(3,4-dichlorophenyl)-N-ethyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135463481
tert-butyl 2-[[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-methylamino]acetate
CID 135844118
tert-butyl (7S)-7-(3,4-difluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776745
7-(3,4-dichlorophenyl)-N,N-diethyl-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843758
N-(2-bicyclo[2.2.1]heptanyl)-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843918
7-(3,4-dichlorophenyl)-5-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843733
[2-chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-[(E)-2-methoxyethenyl]pyrrolidin-1-yl]methanone
CID 142067460

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid;trimethylsilyl trifluoromethanesulfonate?
The IUPAC name of tert-butyl 7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid;trimethylsilyl trifluoromethanesulfonate (CID 158730340) is tert-butyl 7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid;trimethylsilyl trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl 7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid;trimethylsilyl trifluoromethanesulfonate?
The canonical SMILES for tert-butyl 7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid;trimethylsilyl trifluoromethanesulfonate is CC1=C(C(=O)O)C(c2ccc(Cl)c(Cl)c2)n2nc(C)cc2N1.CC1=C(C(=O)OC(C)(C)C)C(c2ccc(Cl)c(Cl)c2)n2nc(C)cc2N1.C[Si](C)(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid;trimethylsilyl trifluoromethanesulfonate?
The InChIKey is ILABNVAPCXQWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2.C15H13Cl2N3O2.C4H9F3O3SSi/c1-10-8-15-22-11(2)16(18(25)26-19(3,4)5)17(24(15)23-10)12-6-7-13(20)14(21)9-12;1-7-5-12-18-8(2)13(15(21)22)14(20(12)19-7)9-3-4-10(16)11(17)6-9;1-12(2,3)10-11(8,9)4(5,6)7/h6-9,17,22H,1-5H3;3-6,14,18H,1-2H3,(H,21,22);1-3H3.
What are the key properties of tert-butyl 7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid;trimethylsilyl trifluoromethanesulfonate?
tert-butyl 7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid;trimethylsilyl trifluoromethanesulfonate has a molecular weight of 954.76 g/mol, XLogP of 10.69, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid;trimethylsilyl trifluoromethanesulfonate is sourced from PubChem (CID 158730340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).