ethyl 1-[3-amino-4-[4-(benzenesulfinamido)phenyl]-1-methylpyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate

C25H25N5O3S — CID 143593484

IUPACethyl 1-[3-amino-4-[4-(benzenesulfinamido)phenyl]-1-methylpyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2cc(-c3ccc(NS(=O)c4ccccc4)cc3)c3c(N)nn(C)c3n2)CC1
InChIInChI=1S/C25H25N5O3S/c1-3-33-24(31)25(13-14-25)20-15-19(21-22(26)28-30(2)23(21)27-20)16-9-11-17(12-10-16)29-34(32)18-7-5-4-6-8-18/h4-12,15,29H,3,13-14H2,1-2H3,(H2,26,28)
InChIKeyHFILGGPNUBWGBS-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.95
Rot. Bonds7

About ethyl 1-[3-amino-4-[4-(benzenesulfinamido)phenyl]-1-methylpyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate

ethyl 1-[3-amino-4-[4-(benzenesulfinamido)phenyl]-1-methylpyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate (PubChem CID 143593484) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is ethyl 1-[3-amino-4-[4-(benzenesulfinamido)phenyl]-1-methylpyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-amino-4-[4-(benzenesulfinamido)phenyl]-1-methylpyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate
PubChem CID143593484
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Nameethyl 1-[3-amino-4-[4-(benzenesulfinamido)phenyl]-1-methylpyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2cc(-c3ccc(NS(=O)c4ccccc4)cc3)c3c(N)nn(C)c3n2)CC1
InChIInChI=1S/C25H25N5O3S/c1-3-33-24(31)25(13-14-25)20-15-19(21-22(26)28-30(2)23(21)27-20)16-9-11-17(12-10-16)29-34(32)18-7-5-4-6-8-18/h4-12,15,29H,3,13-14H2,1-2H3,(H2,26,28)
InChIKeyHFILGGPNUBWGBS-UHFFFAOYSA-N
XLogP3.95
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-amino-4-[4-(benzenesulfinamido)phenyl]-1-methylpyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[3-amino-4-[4-(benzenesulfinamido)phenyl]-1-methylpyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate (CID 143593484) is ethyl 1-[3-amino-4-[4-(benzenesulfinamido)phenyl]-1-methylpyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-amino-4-[4-(benzenesulfinamido)phenyl]-1-methylpyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-amino-4-[4-(benzenesulfinamido)phenyl]-1-methylpyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2cc(-c3ccc(NS(=O)c4ccccc4)cc3)c3c(N)nn(C)c3n2)CC1.
What is the InChIKey of ethyl 1-[3-amino-4-[4-(benzenesulfinamido)phenyl]-1-methylpyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate?
The InChIKey is HFILGGPNUBWGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-3-33-24(31)25(13-14-25)20-15-19(21-22(26)28-30(2)23(21)27-20)16-9-11-17(12-10-16)29-34(32)18-7-5-4-6-8-18/h4-12,15,29H,3,13-14H2,1-2H3,(H2,26,28).
What are the key properties of ethyl 1-[3-amino-4-[4-(benzenesulfinamido)phenyl]-1-methylpyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate?
ethyl 1-[3-amino-4-[4-(benzenesulfinamido)phenyl]-1-methylpyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate has a molecular weight of 475.57 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-amino-4-[4-(benzenesulfinamido)phenyl]-1-methylpyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 143593484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).