methyl (2S,5R)-5-(cyanomethyl)oxane-2-carboxylate;3-(4-methylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one

C22H25N5O5S — CID 144712903

IUPACmethyl (2S,5R)-5-(cyanomethyl)oxane-2-carboxylate;3-(4-methylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one
SMILESCOC(=O)[C@@H]1CC[C@H](CC#N)CO1.CS(=O)c1ccc(Nc2n[nH]c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C13H12N4O2S.C9H13NO3/c1-20(19)9-4-2-8(3-5-9)15-12-11-10(16-17-12)6-7-14-13(11)18;1-12-9(11)8-3-2-7(4-5-10)6-13-8/h2-7H,1H3,(H,14,18)(H2,15,16,17);7-8H,2-4,6H2,1H3/t;7-,8+/m.1/s1
InChIKeyDPAUCIFSTHHPPK-HSSXMHKUSA-N
MW471.54 g/mol
LogP2.60
Rot. Bonds5

About methyl (2S,5R)-5-(cyanomethyl)oxane-2-carboxylate;3-(4-methylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one

methyl (2S,5R)-5-(cyanomethyl)oxane-2-carboxylate;3-(4-methylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one (PubChem CID 144712903) has the molecular formula C22H25N5O5S and a molecular weight of 471.54 g/mol. Its IUPAC name is methyl (2S,5R)-5-(cyanomethyl)oxane-2-carboxylate;3-(4-methylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Namemethyl (2S,5R)-5-(cyanomethyl)oxane-2-carboxylate;3-(4-methylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one
PubChem CID144712903
Molecular FormulaC22H25N5O5S
Molecular Weight471.54 g/mol
Exact Mass471.16
IUPAC Namemethyl (2S,5R)-5-(cyanomethyl)oxane-2-carboxylate;3-(4-methylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one
SMILESCOC(=O)[C@@H]1CC[C@H](CC#N)CO1.CS(=O)c1ccc(Nc2n[nH]c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C13H12N4O2S.C9H13NO3/c1-20(19)9-4-2-8(3-5-9)15-12-11-10(16-17-12)6-7-14-13(11)18;1-12-9(11)8-3-2-7(4-5-10)6-13-8/h2-7H,1H3,(H,14,18)(H2,15,16,17);7-8H,2-4,6H2,1H3/t;7-,8+/m.1/s1
InChIKeyDPAUCIFSTHHPPK-HSSXMHKUSA-N
XLogP2.60
TPSA149.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 5-(cyanomethyl)oxane-2-carboxylate;3-(4-propan-2-ylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one
CID 144713403
3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one;tert-butyl 5-(cyanomethyl)oxane-2-carboxylate
CID 144713275
methyl (2S,5S)-5-(cyanomethyl)-5-[3-(4-methylsulfinylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
CID 137288611
acetonitrile;1-(cyclopropylmethyl)-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 144713558
tert-butyl (2S)-5-(cyanomethyl)oxane-2-carboxylate
CID 135162155
tert-butyl 5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
CID 136639379
tert-butyl 5-(cyanomethyl)-5-[3-[4-[ethyl(methyl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
CID 136639369
tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[ethyl(methyl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
CID 136950665
(3R)-3-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298354
tert-butyl 5-[4-oxo-3-[4-(propan-2-ylsulfonimidoyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
CID 137288696
tert-butyl 4-(cyanomethyl)-4-[3-(4-cyclohexylsulfinamoylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 144712868
ethyl 4-[5-cyano-6-(4-methylsulfinylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 142990097

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-5-(cyanomethyl)oxane-2-carboxylate;3-(4-methylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one?
The IUPAC name of methyl (2S,5R)-5-(cyanomethyl)oxane-2-carboxylate;3-(4-methylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one (CID 144712903) is methyl (2S,5R)-5-(cyanomethyl)oxane-2-carboxylate;3-(4-methylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one.
What is the SMILES notation for methyl (2S,5R)-5-(cyanomethyl)oxane-2-carboxylate;3-(4-methylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one?
The canonical SMILES for methyl (2S,5R)-5-(cyanomethyl)oxane-2-carboxylate;3-(4-methylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one is COC(=O)[C@@H]1CC[C@H](CC#N)CO1.CS(=O)c1ccc(Nc2n[nH]c3cc[nH]c(=O)c23)cc1.
What is the InChIKey of methyl (2S,5R)-5-(cyanomethyl)oxane-2-carboxylate;3-(4-methylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one?
The InChIKey is DPAUCIFSTHHPPK-HSSXMHKUSA-N. The full InChI is InChI=1S/C13H12N4O2S.C9H13NO3/c1-20(19)9-4-2-8(3-5-9)15-12-11-10(16-17-12)6-7-14-13(11)18;1-12-9(11)8-3-2-7(4-5-10)6-13-8/h2-7H,1H3,(H,14,18)(H2,15,16,17);7-8H,2-4,6H2,1H3/t;7-,8+/m.1/s1.
What are the key properties of methyl (2S,5R)-5-(cyanomethyl)oxane-2-carboxylate;3-(4-methylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one?
methyl (2S,5R)-5-(cyanomethyl)oxane-2-carboxylate;3-(4-methylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one has a molecular weight of 471.54 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-5-(cyanomethyl)oxane-2-carboxylate;3-(4-methylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 144712903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).