3-(4-tert-butylsulfinylanilino)-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one

C21H26N4O2S — CID 137282199

IUPAC3-(4-tert-butylsulfinylanilino)-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESCC(C)(C)S(=O)c1ccc(Nc2nn(C3CCCC3)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C21H26N4O2S/c1-21(2,3)28(27)16-10-8-14(9-11-16)23-19-18-17(12-13-22-20(18)26)25(24-19)15-6-4-5-7-15/h8-13,15H,4-7H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyNJLILENKTWOKQB-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.49
Rot. Bonds4

About 3-(4-tert-butylsulfinylanilino)-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one

3-(4-tert-butylsulfinylanilino)-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one (PubChem CID 137282199) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-(4-tert-butylsulfinylanilino)-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Name3-(4-tert-butylsulfinylanilino)-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one
PubChem CID137282199
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name3-(4-tert-butylsulfinylanilino)-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESCC(C)(C)S(=O)c1ccc(Nc2nn(C3CCCC3)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C21H26N4O2S/c1-21(2,3)28(27)16-10-8-14(9-11-16)23-19-18-17(12-13-22-20(18)26)25(24-19)15-6-4-5-7-15/h8-13,15H,4-7H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyNJLILENKTWOKQB-UHFFFAOYSA-N
XLogP4.49
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclohexyl-3-(4-propan-2-ylsulfinylanilino)-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137281922
1-cyclopentyl-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137145528
1-cyclohexyl-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137281997
N-tert-butyl-4-[(1-cycloheptyl-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl)amino]-N-methylbenzenesulfonamide
CID 137160996
1-cyclohexyl-3-[4-[1-(2,2,2-trifluoroethylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137163205
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
1-[(3R)-oxan-3-yl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137288520
3-anilino-1-[(3R)-oxan-3-yl]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 144712822
3-(4-methylsulfonylanilino)-1-spiro[2.5]octan-6-yl-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137281944
1-cyclohexyl-3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137145906
1-cyclohexyl-3-[4-[(2-iminoethyldiazenyl)methyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137144018
2-[4-oxo-3-[4-[2-(triazol-2-yl)propan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136644385

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylsulfinylanilino)-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one?
The IUPAC name of 3-(4-tert-butylsulfinylanilino)-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one (CID 137282199) is 3-(4-tert-butylsulfinylanilino)-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one.
What is the SMILES notation for 3-(4-tert-butylsulfinylanilino)-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one?
The canonical SMILES for 3-(4-tert-butylsulfinylanilino)-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one is CC(C)(C)S(=O)c1ccc(Nc2nn(C3CCCC3)c3cc[nH]c(=O)c23)cc1.
What is the InChIKey of 3-(4-tert-butylsulfinylanilino)-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one?
The InChIKey is NJLILENKTWOKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-21(2,3)28(27)16-10-8-14(9-11-16)23-19-18-17(12-13-22-20(18)26)25(24-19)15-6-4-5-7-15/h8-13,15H,4-7H2,1-3H3,(H,22,26)(H,23,24).
What are the key properties of 3-(4-tert-butylsulfinylanilino)-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one?
3-(4-tert-butylsulfinylanilino)-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one has a molecular weight of 398.53 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylsulfinylanilino)-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 137282199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).