[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate

C22H25N5O5S — CID 42937467

IUPAC[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCc1nn(C)c2ncc(C(=O)OC(C)C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc12
InChIInChI=1S/C22H25N5O5S/c1-14-19-12-16(13-23-20(19)26(3)25-14)22(29)32-15(2)21(28)24-17-6-8-18(9-7-17)33(30,31)27-10-4-5-11-27/h6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,24,28)
InChIKeyZJPQQJRAJCAIHZ-UHFFFAOYSA-N
MW471.54 g/mol
LogP2.25
Rot. Bonds6

About [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate

[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 42937467) has the molecular formula C22H25N5O5S and a molecular weight of 471.54 g/mol. Its IUPAC name is [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID42937467
Molecular FormulaC22H25N5O5S
Molecular Weight471.54 g/mol
Exact Mass471.16
IUPAC Name[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCc1nn(C)c2ncc(C(=O)OC(C)C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc12
InChIInChI=1S/C22H25N5O5S/c1-14-19-12-16(13-23-20(19)26(3)25-14)22(29)32-15(2)21(28)24-17-6-8-18(9-7-17)33(30,31)27-10-4-5-11-27/h6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,24,28)
InChIKeyZJPQQJRAJCAIHZ-UHFFFAOYSA-N
XLogP2.25
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 3,5-dimethoxybenzoate
CID 42900794
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16527418
[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557001
3-oxobutan-2-yl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 43051380
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2394866
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
CID 55515473
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 24982896
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573802
(2R)-2-(2,6-dimethylphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9297404
[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate
CID 7698869
3-methyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 75450999
[1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 42899900

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate (CID 42937467) is [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate is Cc1nn(C)c2ncc(C(=O)OC(C)C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc12.
What is the InChIKey of [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is ZJPQQJRAJCAIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5S/c1-14-19-12-16(13-23-20(19)26(3)25-14)22(29)32-15(2)21(28)24-17-6-8-18(9-7-17)33(30,31)27-10-4-5-11-27/h6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,24,28).
What are the key properties of [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 471.54 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 42937467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).