1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;triphenylphosphane

C39H35N4O2PS — CID 90854393

IUPAC1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;triphenylphosphane
SMILESCC(C)=Cc1cnc2c(c1)c(-c1cnn(C)c1)cn2S(=O)(=O)c1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H20N4O2S.C18H15P/c1-15(2)9-16-10-19-20(17-12-23-24(3)13-17)14-25(21(19)22-11-16)28(26,27)18-7-5-4-6-8-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h4-14H,1-3H3;1-15H
InChIKeyXONWTMNUTPQPSJ-UHFFFAOYSA-N
MW654.78 g/mol
LogP7.54
Rot. Bonds7

About 1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;triphenylphosphane

1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;triphenylphosphane (PubChem CID 90854393) has the molecular formula C39H35N4O2PS and a molecular weight of 654.78 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;triphenylphosphane.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;triphenylphosphane
PubChem CID90854393
Molecular FormulaC39H35N4O2PS
Molecular Weight654.78 g/mol
Exact Mass654.22
IUPAC Name1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;triphenylphosphane
SMILESCC(C)=Cc1cnc2c(c1)c(-c1cnn(C)c1)cn2S(=O)(=O)c1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H20N4O2S.C18H15P/c1-15(2)9-16-10-19-20(17-12-23-24(3)13-17)14-25(21(19)22-11-16)28(26,27)18-7-5-4-6-8-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h4-14H,1-3H3;1-15H
InChIKeyXONWTMNUTPQPSJ-UHFFFAOYSA-N
XLogP7.54
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.78
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[6-[4-(1-Pyrrolidinylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-naphthalenesulfonamide
CID 118664891
3-[1-(4-Methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 166636552
1-Phenyl-4-[4-(toluene-4-sulfonyl)-piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine
CID 655067
4-[6,7-Dimethyl-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
CID 10500726
4-(4,12-Diphenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide
CID 44456680
4-(12-Phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide
CID 44456709
1-((4-Fluorophenyl)sulfonyl)-5-(1-methyl-1h-pyrazol-4-yl)-1h-pyrrolo[2,3-b]pyridine
CID 176453123
5-(1-Methyl-1h-pyrazol-4-yl)-1-((4-(trifluoromethyl)phenyl)sulfonyl)-1h-pyrrolo[2,3-b]pyridine
CID 176453183
4-{1-Methyl-1H-pyrrolo[2,3-B]pyridin-3-YL}-1-[(1,3,5-trimethyl-1H-pyrazol-4-YL)sulfonyl]-1,2,3,6-tetrahydropyridine
CID 53161185
4-{1-Propyl-1H-pyrrolo[2,3-B]pyridin-3-YL}-1-[(1,3,5-trimethyl-1H-pyrazol-4-YL)sulfonyl]-1,2,3,6-tetrahydropyridine
CID 53161229
1H-Pyrrolo[2,3-b]pyridine, 5-(1-methyl-1H-pyrazol-4-yl)-1-(phenylsulfonyl)-
CID 57502411
1-ethyl-N-[2-(1-isobutyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1H-pyrazole-4-sulfonamide
CID 53144924

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;triphenylphosphane?
The IUPAC name of 1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;triphenylphosphane (CID 90854393) is 1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;triphenylphosphane.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;triphenylphosphane?
The canonical SMILES for 1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;triphenylphosphane is CC(C)=Cc1cnc2c(c1)c(-c1cnn(C)c1)cn2S(=O)(=O)c1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;triphenylphosphane?
The InChIKey is XONWTMNUTPQPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S.C18H15P/c1-15(2)9-16-10-19-20(17-12-23-24(3)13-17)14-25(21(19)22-11-16)28(26,27)18-7-5-4-6-8-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h4-14H,1-3H3;1-15H.
What are the key properties of 1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;triphenylphosphane?
1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;triphenylphosphane has a molecular weight of 654.78 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(2-methylprop-1-enyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;triphenylphosphane is sourced from PubChem (CID 90854393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).