3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole

C22H19N5OS — CID 90449007

IUPAC3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(c1)c(Sc1ccccc1)cn2-c1cnn(C)c1
InChIInChI=1S/C22H19N5OS/c1-14-21(15(2)28-25-14)16-9-19-20(29-18-7-5-4-6-8-18)13-27(22(19)23-10-16)17-11-24-26(3)12-17/h4-13H,1-3H3
InChIKeyROIMNAXAPIXOLF-UHFFFAOYSA-N
MW401.50 g/mol
LogP5.18
Rot. Bonds4

About 3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole

3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole (PubChem CID 90449007) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole
PubChem CID90449007
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC Name3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(c1)c(Sc1ccccc1)cn2-c1cnn(C)c1
InChIInChI=1S/C22H19N5OS/c1-14-21(15(2)28-25-14)16-9-19-20(29-18-7-5-4-6-8-18)13-27(22(19)23-10-16)17-11-24-26(3)12-17/h4-13H,1-3H3
InChIKeyROIMNAXAPIXOLF-UHFFFAOYSA-N
XLogP5.18
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.50
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole (CID 90449007) is 3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(c1)c(Sc1ccccc1)cn2-c1cnn(C)c1.
What is the InChIKey of 3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole?
The InChIKey is ROIMNAXAPIXOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c1-14-21(15(2)28-25-14)16-9-19-20(29-18-7-5-4-6-8-18)13-27(22(19)23-10-16)17-11-24-26(3)12-17/h4-13H,1-3H3.
What are the key properties of 3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole?
3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole has a molecular weight of 401.50 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole is sourced from PubChem (CID 90449007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).