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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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).