3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfanylanilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one

C23H29N5O2S — CID 137288673

IUPAC3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfanylanilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESCC1(C)CCCN1Sc1ccc(Nc2nn(C3CCCOC3)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C23H29N5O2S/c1-23(2)11-4-13-27(23)31-18-8-6-16(7-9-18)25-21-20-19(10-12-24-22(20)29)28(26-21)17-5-3-14-30-15-17/h6-10,12,17H,3-5,11,13-15H2,1-2H3,(H,24,29)(H,25,26)
InChIKeyVIMVXFXLRCMATJ-UHFFFAOYSA-N
MW439.59 g/mol
LogP4.70
Rot. Bonds5

About 3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfanylanilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one

3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfanylanilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one (PubChem CID 137288673) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfanylanilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Name3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfanylanilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one
PubChem CID137288673
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfanylanilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESCC1(C)CCCN1Sc1ccc(Nc2nn(C3CCCOC3)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C23H29N5O2S/c1-23(2)11-4-13-27(23)31-18-8-6-16(7-9-18)25-21-20-19(10-12-24-22(20)29)28(26-21)17-5-3-14-30-15-17/h6-10,12,17H,3-5,11,13-15H2,1-2H3,(H,24,29)(H,25,26)
InChIKeyVIMVXFXLRCMATJ-UHFFFAOYSA-N
XLogP4.70
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfanylanilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-anilino-1-[(3R)-oxan-3-yl]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 144712822
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-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137288546
N-ethyl-2-methyl-4-[[1-(oxan-3-yl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 137288711
1-cyclopentyl-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137145528
N,2-dimethyl-4-[[1-(oxan-3-yl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 137288685
3-(4-tert-butylsulfinylanilino)-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137282199
1-cyclohexyl-3-(4-propan-2-ylsulfinylanilino)-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137281922
3-(4-methylsulfonylanilino)-1-spiro[2.5]octan-6-yl-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137281944
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
(3R)-3-(3-anilino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)oxane-4-carbonitrile
CID 137298327

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfanylanilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one?
The IUPAC name of 3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfanylanilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one (CID 137288673) is 3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfanylanilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one.
What is the SMILES notation for 3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfanylanilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one?
The canonical SMILES for 3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfanylanilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one is CC1(C)CCCN1Sc1ccc(Nc2nn(C3CCCOC3)c3cc[nH]c(=O)c23)cc1.
What is the InChIKey of 3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfanylanilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one?
The InChIKey is VIMVXFXLRCMATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-23(2)11-4-13-27(23)31-18-8-6-16(7-9-18)25-21-20-19(10-12-24-22(20)29)28(26-21)17-5-3-14-30-15-17/h6-10,12,17H,3-5,11,13-15H2,1-2H3,(H,24,29)(H,25,26).
What are the key properties of 3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfanylanilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one?
3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfanylanilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one has a molecular weight of 439.59 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfanylanilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 137288673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).