tert-butyl 3-ethenyl-6-methyl-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-5-carboxylate;ethane

C21H27F3N2O5S — CID 144727526

IUPACtert-butyl 3-ethenyl-6-methyl-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-5-carboxylate;ethane
SMILESC=Cc1c(/C=C\C)nn2cc(C)c(C(=O)OC(C)(C)C)c(OS(=O)(=O)C(F)(F)F)c12.CC
InChIInChI=1S/C19H21F3N2O5S.C2H6/c1-7-9-13-12(8-2)15-16(29-30(26,27)19(20,21)22)14(11(3)10-24(15)23-13)17(25)28-18(4,5)6;1-2/h7-10H,2H2,1,3-6H3;1-2H3/b9-7-;
InChIKeyFCSFOUZNFVEABY-VILQZVERSA-N
MW476.52 g/mol
LogP5.53
Rot. Bonds5

About tert-butyl 3-ethenyl-6-methyl-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-5-carboxylate;ethane

tert-butyl 3-ethenyl-6-methyl-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-5-carboxylate;ethane (PubChem CID 144727526) has the molecular formula C21H27F3N2O5S and a molecular weight of 476.52 g/mol. Its IUPAC name is tert-butyl 3-ethenyl-6-methyl-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-5-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-ethenyl-6-methyl-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-5-carboxylate;ethane
PubChem CID144727526
Molecular FormulaC21H27F3N2O5S
Molecular Weight476.52 g/mol
Exact Mass476.16
IUPAC Nametert-butyl 3-ethenyl-6-methyl-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-5-carboxylate;ethane
SMILESC=Cc1c(/C=C\C)nn2cc(C)c(C(=O)OC(C)(C)C)c(OS(=O)(=O)C(F)(F)F)c12.CC
InChIInChI=1S/C19H21F3N2O5S.C2H6/c1-7-9-13-12(8-2)15-16(29-30(26,27)19(20,21)22)14(11(3)10-24(15)23-13)17(25)28-18(4,5)6;1-2/h7-10H,2H2,1,3-6H3;1-2H3/b9-7-;
InChIKeyFCSFOUZNFVEABY-VILQZVERSA-N
XLogP5.53
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-(3-Bromophenyl)-6-methyl-4-(((trifluoromethyl)sulfonyl)oxy)pyrazolo[1,5-a]pyridine-5-carboxylic acid
CID 117603303
5-Tert-butyl 2-methyl 6-methyl-4-(((trifluoromethyl)sulfonyl)oxy)pyrazolo[1,5-a]pyridine-2,5-dicarboxylate
CID 117603408
Methyl 2-(8-methyl-10-(((trifluoromethyl)sulfonyl)oxy)pyrido[1,2-b]indazol-9-yl)-2-oxoacetate
CID 117603466
tert-Butyl 2-(3-bromophenyl)-6-methyl-4-(((trifluoromethyl)sulfonyl)oxy)pyrazolo[1,5-a]pyridine-5-carboxylate
CID 117603586
Methyl 5-(chlorocarbonyl)-6-methyl-4-(((trifluoromethyl)sulfonyl)oxy)pyrazolo[1,5-a]pyridine-2-carboxylate
CID 117603733
8-Methyl-10-(trifluoromethylsulfonyloxy)pyrido[1,2-b]indazole-9-carboxylic acid
CID 117603783
Methyl 5-(2-methoxy-2-oxoacetyl)-6-methyl-4-(((trifluoromethyl)sulfonyl)oxy)pyrazolo[1,5-a]pyridine-2-carboxylate
CID 117603831
methyl 5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-methyl-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-2-carboxylate
CID 117604066
Methyl 5-[2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-methyl-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-2-carboxylate
CID 117604067
Tert-butyl 8-methyl-10-(((trifluoromethyl)sulfonyl)oxy)pyrido[1,2-b]indazole-9-carboxylate
CID 117604098
2-(Methoxycarbonyl)-6-methyl-4-(((trifluoromethyl)sulfonyl)oxy)pyrazolo[1,5-a]pyridine-5-carboxylic acid
CID 117604108
Methyl 5-(2-methoxy-2-oxoethyl)-6-methyl-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-2-carboxylate
CID 126627239

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethenyl-6-methyl-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-5-carboxylate;ethane?
The IUPAC name of tert-butyl 3-ethenyl-6-methyl-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-5-carboxylate;ethane (CID 144727526) is tert-butyl 3-ethenyl-6-methyl-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-5-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-ethenyl-6-methyl-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-5-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-ethenyl-6-methyl-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-5-carboxylate;ethane is C=Cc1c(/C=C\C)nn2cc(C)c(C(=O)OC(C)(C)C)c(OS(=O)(=O)C(F)(F)F)c12.CC.
What is the InChIKey of tert-butyl 3-ethenyl-6-methyl-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-5-carboxylate;ethane?
The InChIKey is FCSFOUZNFVEABY-VILQZVERSA-N. The full InChI is InChI=1S/C19H21F3N2O5S.C2H6/c1-7-9-13-12(8-2)15-16(29-30(26,27)19(20,21)22)14(11(3)10-24(15)23-13)17(25)28-18(4,5)6;1-2/h7-10H,2H2,1,3-6H3;1-2H3/b9-7-;.
What are the key properties of tert-butyl 3-ethenyl-6-methyl-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-5-carboxylate;ethane?
tert-butyl 3-ethenyl-6-methyl-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-5-carboxylate;ethane has a molecular weight of 476.52 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethenyl-6-methyl-2-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-5-carboxylate;ethane is sourced from PubChem (CID 144727526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).