4-[3-(1-benzylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline

C25H23N5O2S — CID 59811886

IUPAC4-[3-(1-benzylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(S(=O)(=O)Cc5ccccc5)c4)c3c2)cc1
InChIInChI=1S/C25H23N5O2S/c1-29(2)22-10-8-19(9-11-22)20-12-23-24(15-27-25(23)26-13-20)21-14-28-30(16-21)33(31,32)17-18-6-4-3-5-7-18/h3-16H,17H2,1-2H3,(H,26,27)
InChIKeyYYVCHLUWCLIQHA-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.54
Rot. Bonds6

About 4-[3-(1-benzylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline

4-[3-(1-benzylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline (PubChem CID 59811886) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 4-[3-(1-benzylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[3-(1-benzylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
PubChem CID59811886
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name4-[3-(1-benzylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(S(=O)(=O)Cc5ccccc5)c4)c3c2)cc1
InChIInChI=1S/C25H23N5O2S/c1-29(2)22-10-8-19(9-11-22)20-12-23-24(15-27-25(23)26-13-20)21-14-28-30(16-21)33(31,32)17-18-6-4-3-5-7-18/h3-16H,17H2,1-2H3,(H,26,27)
InChIKeyYYVCHLUWCLIQHA-UHFFFAOYSA-N
XLogP4.54
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile
CID 59811968
3-(1-benzylpyrazol-4-yl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine
CID 72943450
2-amino-N-[[4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]acetamide
CID 90071324
2-[4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]acetamide
CID 90029204
N-[[3-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-2-hydroxyacetamide
CID 90028027
N-[2-methoxy-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide
CID 156782659
2-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetamide
CID 90919532
2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 45271705
1-[4-[[4-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl]piperazin-1-yl]ethanone
CID 141403762
5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 155794913
3-[1-(2-phenylethyl)pyrazol-4-yl]-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 90031175
N-[4-[3-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 68779075

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-benzylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[3-(1-benzylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline (CID 59811886) is 4-[3-(1-benzylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[3-(1-benzylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[3-(1-benzylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(S(=O)(=O)Cc5ccccc5)c4)c3c2)cc1.
What is the InChIKey of 4-[3-(1-benzylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline?
The InChIKey is YYVCHLUWCLIQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-29(2)22-10-8-19(9-11-22)20-12-23-24(15-27-25(23)26-13-20)21-14-28-30(16-21)33(31,32)17-18-6-4-3-5-7-18/h3-16H,17H2,1-2H3,(H,26,27).
What are the key properties of 4-[3-(1-benzylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline?
4-[3-(1-benzylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline has a molecular weight of 457.56 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-benzylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 59811886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).