tert-butyl 5-(cyanomethyl)oxane-2-carboxylate;3-(4-propan-2-ylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one

C27H35N5O5S — CID 144713403

IUPACtert-butyl 5-(cyanomethyl)oxane-2-carboxylate;3-(4-propan-2-ylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one
SMILESCC(C)(C)OC(=O)C1CCC(CC#N)CO1.CC(C)S(=O)c1ccc(Nc2n[nH]c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C15H16N4O2S.C12H19NO3/c1-9(2)22(21)11-5-3-10(4-6-11)17-14-13-12(18-19-14)7-8-16-15(13)20;1-12(2,3)16-11(14)10-5-4-9(6-7-13)8-15-10/h3-9H,1-2H3,(H,16,20)(H2,17,18,19);9-10H,4-6,8H2,1-3H3
InChIKeyPNDSWPUEGANWPC-UHFFFAOYSA-N
MW541.67 g/mol
LogP4.55
Rot. Bonds6

About tert-butyl 5-(cyanomethyl)oxane-2-carboxylate;3-(4-propan-2-ylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one

tert-butyl 5-(cyanomethyl)oxane-2-carboxylate;3-(4-propan-2-ylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one (PubChem CID 144713403) has the molecular formula C27H35N5O5S and a molecular weight of 541.67 g/mol. Its IUPAC name is tert-butyl 5-(cyanomethyl)oxane-2-carboxylate;3-(4-propan-2-ylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Nametert-butyl 5-(cyanomethyl)oxane-2-carboxylate;3-(4-propan-2-ylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one
PubChem CID144713403
Molecular FormulaC27H35N5O5S
Molecular Weight541.67 g/mol
Exact Mass541.24
IUPAC Nametert-butyl 5-(cyanomethyl)oxane-2-carboxylate;3-(4-propan-2-ylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one
SMILESCC(C)(C)OC(=O)C1CCC(CC#N)CO1.CC(C)S(=O)c1ccc(Nc2n[nH]c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C15H16N4O2S.C12H19NO3/c1-9(2)22(21)11-5-3-10(4-6-11)17-14-13-12(18-19-14)7-8-16-15(13)20;1-12(2,3)16-11(14)10-5-4-9(6-7-13)8-15-10/h3-9H,1-2H3,(H,16,20)(H2,17,18,19);9-10H,4-6,8H2,1-3H3
InChIKeyPNDSWPUEGANWPC-UHFFFAOYSA-N
XLogP4.55
TPSA149.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(cyanomethyl)oxane-2-carboxylate;3-(4-propan-2-ylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one?
The IUPAC name of tert-butyl 5-(cyanomethyl)oxane-2-carboxylate;3-(4-propan-2-ylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one (CID 144713403) is tert-butyl 5-(cyanomethyl)oxane-2-carboxylate;3-(4-propan-2-ylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one.
What is the SMILES notation for tert-butyl 5-(cyanomethyl)oxane-2-carboxylate;3-(4-propan-2-ylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one?
The canonical SMILES for tert-butyl 5-(cyanomethyl)oxane-2-carboxylate;3-(4-propan-2-ylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one is CC(C)(C)OC(=O)C1CCC(CC#N)CO1.CC(C)S(=O)c1ccc(Nc2n[nH]c3cc[nH]c(=O)c23)cc1.
What is the InChIKey of tert-butyl 5-(cyanomethyl)oxane-2-carboxylate;3-(4-propan-2-ylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one?
The InChIKey is PNDSWPUEGANWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S.C12H19NO3/c1-9(2)22(21)11-5-3-10(4-6-11)17-14-13-12(18-19-14)7-8-16-15(13)20;1-12(2,3)16-11(14)10-5-4-9(6-7-13)8-15-10/h3-9H,1-2H3,(H,16,20)(H2,17,18,19);9-10H,4-6,8H2,1-3H3.
What are the key properties of tert-butyl 5-(cyanomethyl)oxane-2-carboxylate;3-(4-propan-2-ylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one?
tert-butyl 5-(cyanomethyl)oxane-2-carboxylate;3-(4-propan-2-ylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one has a molecular weight of 541.67 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(cyanomethyl)oxane-2-carboxylate;3-(4-propan-2-ylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 144713403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).