tert-butyl 1-[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylate

C25H31N5O5S — CID 137310247

IUPACtert-butyl 1-[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(S(=O)(=O)c2ccc(Nc3nn(CC4CC4)c4cc[nH]c(=O)c34)cc2)C1
InChIInChI=1S/C25H31N5O5S/c1-25(2,3)35-24(32)17-11-13-29(15-17)36(33,34)19-8-6-18(7-9-19)27-22-21-20(10-12-26-23(21)31)30(28-22)14-16-4-5-16/h6-10,12,16-17H,4-5,11,13-15H2,1-3H3,(H,26,31)(H,27,28)
InChIKeyDSDJKKVKTHZYKY-UHFFFAOYSA-N
MW513.62 g/mol
LogP3.23
Rot. Bonds7

About tert-butyl 1-[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylate

tert-butyl 1-[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylate (PubChem CID 137310247) has the molecular formula C25H31N5O5S and a molecular weight of 513.62 g/mol. Its IUPAC name is tert-butyl 1-[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylate
PubChem CID137310247
Molecular FormulaC25H31N5O5S
Molecular Weight513.62 g/mol
Exact Mass513.20
IUPAC Nametert-butyl 1-[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(S(=O)(=O)c2ccc(Nc3nn(CC4CC4)c4cc[nH]c(=O)c34)cc2)C1
InChIInChI=1S/C25H31N5O5S/c1-25(2,3)35-24(32)17-11-13-29(15-17)36(33,34)19-8-6-18(7-9-19)27-22-21-20(10-12-26-23(21)31)30(28-22)14-16-4-5-16/h6-10,12,16-17H,4-5,11,13-15H2,1-3H3,(H,26,31)(H,27,28)
InChIKeyDSDJKKVKTHZYKY-UHFFFAOYSA-N
XLogP3.23
TPSA126.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(cyclopropylmethyl)-3-[4-[(2S)-2-methylmorpholin-4-yl]sulfonylanilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137310263
ethyl 2-[[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate
CID 137310314
acetonitrile;1-(cyclopropylmethyl)-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 144713558
1-(cyclopropylmethyl)-3-[3-methyl-4-[(2R)-2-methylpyrrolidine-1-carbonyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137310321
tert-butyl 5-[4-oxo-3-[4-(propan-2-ylsulfonimidoyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
CID 137288696
1-(cyclopropylmethyl)-3-[(2-fluoro-4-pyridinyl)amino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137310294
4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-methyl-N-[2-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 137310286
3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile
CID 144713629
N-tert-butyl-4-[(1-cycloheptyl-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl)amino]-N-methylbenzenesulfonamide
CID 137160996
tert-butyl 2-[[4-[[1-[1-(cyanomethyl)cyclopentyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate
CID 136950666
1-methyl-3-(4-methylsulfonylanilino)-5H-pyrazolo[4,3-c]pyridin-4-one
CID 136950392
N-tert-butyl-4-[[1-(2-cyanocyclopentyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide
CID 136639246

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl 1-[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylate (CID 137310247) is tert-butyl 1-[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylate is CC(C)(C)OC(=O)C1CCN(S(=O)(=O)c2ccc(Nc3nn(CC4CC4)c4cc[nH]c(=O)c34)cc2)C1.
What is the InChIKey of tert-butyl 1-[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylate?
The InChIKey is DSDJKKVKTHZYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5S/c1-25(2,3)35-24(32)17-11-13-29(15-17)36(33,34)19-8-6-18(7-9-19)27-22-21-20(10-12-26-23(21)31)30(28-22)14-16-4-5-16/h6-10,12,16-17H,4-5,11,13-15H2,1-3H3,(H,26,31)(H,27,28).
What are the key properties of tert-butyl 1-[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylate?
tert-butyl 1-[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylate has a molecular weight of 513.62 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylate is sourced from PubChem (CID 137310247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).