3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one

C17H19N5O2S — CID 137288637

IUPAC3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one
SMILESCC(C)(C)N1Cc2cc(Nc3n[nH]c4cc[nH]c(=O)c34)ccc2S1=O
InChIInChI=1S/C17H19N5O2S/c1-17(2,3)22-9-10-8-11(4-5-13(10)25(22)24)19-15-14-12(20-21-15)6-7-18-16(14)23/h4-8H,9H2,1-3H3,(H,18,23)(H2,19,20,21)
InChIKeyABPCTJBTRWLMMW-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.63
Rot. Bonds2

About 3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one

3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one (PubChem CID 137288637) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Name3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one
PubChem CID137288637
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one
SMILESCC(C)(C)N1Cc2cc(Nc3n[nH]c4cc[nH]c(=O)c34)ccc2S1=O
InChIInChI=1S/C17H19N5O2S/c1-17(2,3)22-9-10-8-11(4-5-13(10)25(22)24)19-15-14-12(20-21-15)6-7-18-16(14)23/h4-8H,9H2,1-3H3,(H,18,23)(H2,19,20,21)
InChIKeyABPCTJBTRWLMMW-UHFFFAOYSA-N
XLogP2.63
TPSA93.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137282142
tert-butyl 4-(cyanomethyl)-4-[3-[(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 137288635
tert-butyl 5-(cyanomethyl)oxane-2-carboxylate;3-(4-propan-2-ylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one
CID 144713403
tert-butyl 6-[[3-(4-methylsulfonylphenyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66887727
3-[3-[(2-tert-butyl-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile
CID 137169429
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
1-(2-methylcyclohexyl)-3-[(1-methyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137121909
methyl (2S,5R)-5-(cyanomethyl)oxane-2-carboxylate;3-(4-methylsulfinylanilino)-1,5-dihydropyrazolo[4,3-c]pyridin-4-one
CID 144712903
1-(cyclopropylmethyl)-3-(2,3-dihydro-1-benzofuran-5-ylamino)-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137310287
2-[4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile
CID 137169299
1-methyl-3-(4-methylsulfonylanilino)-5H-pyrazolo[4,3-c]pyridin-4-one
CID 136950392
(3S)-3-cyclopropyl-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 136929911

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one?
The IUPAC name of 3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one (CID 137288637) is 3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one.
What is the SMILES notation for 3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one?
The canonical SMILES for 3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one is CC(C)(C)N1Cc2cc(Nc3n[nH]c4cc[nH]c(=O)c34)ccc2S1=O.
What is the InChIKey of 3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one?
The InChIKey is ABPCTJBTRWLMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-17(2,3)22-9-10-8-11(4-5-13(10)25(22)24)19-15-14-12(20-21-15)6-7-18-16(14)23/h4-8H,9H2,1-3H3,(H,18,23)(H2,19,20,21).
What are the key properties of 3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one?
3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one has a molecular weight of 357.44 g/mol, XLogP of 2.63, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1,5-dihydropyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 137288637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).