4-[2-[4-[5-(cyclopenten-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine

C21H25N5OS — CID 69052356

IUPAC4-[2-[4-[5-(cyclopenten-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine
SMILESSn1cc(-c2cnn(CCN3CCOCC3)c2)c2cc(C3=CCCC3)cnc21
InChIInChI=1S/C21H25N5OS/c28-26-15-20(19-11-17(12-22-21(19)26)16-3-1-2-4-16)18-13-23-25(14-18)6-5-24-7-9-27-10-8-24/h3,11-15,28H,1-2,4-10H2
InChIKeyUZJQSENJQBKKHE-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.49
Rot. Bonds5

About 4-[2-[4-[5-(cyclopenten-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine

4-[2-[4-[5-(cyclopenten-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine (PubChem CID 69052356) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-[2-[4-[5-(cyclopenten-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[4-[5-(cyclopenten-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine
PubChem CID69052356
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name4-[2-[4-[5-(cyclopenten-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine
SMILESSn1cc(-c2cnn(CCN3CCOCC3)c2)c2cc(C3=CCCC3)cnc21
InChIInChI=1S/C21H25N5OS/c28-26-15-20(19-11-17(12-22-21(19)26)16-3-1-2-4-16)18-13-23-25(14-18)6-5-24-7-9-27-10-8-24/h3,11-15,28H,1-2,4-10H2
InChIKeyUZJQSENJQBKKHE-UHFFFAOYSA-N
XLogP3.49
TPSA48.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-(cyclopenten-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[4-[5-(cyclopenten-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine (CID 69052356) is 4-[2-[4-[5-(cyclopenten-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[4-[5-(cyclopenten-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[4-[5-(cyclopenten-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine is Sn1cc(-c2cnn(CCN3CCOCC3)c2)c2cc(C3=CCCC3)cnc21.
What is the InChIKey of 4-[2-[4-[5-(cyclopenten-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine?
The InChIKey is UZJQSENJQBKKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c28-26-15-20(19-11-17(12-22-21(19)26)16-3-1-2-4-16)18-13-23-25(14-18)6-5-24-7-9-27-10-8-24/h3,11-15,28H,1-2,4-10H2.
What are the key properties of 4-[2-[4-[5-(cyclopenten-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine?
4-[2-[4-[5-(cyclopenten-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine has a molecular weight of 395.53 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[5-(cyclopenten-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine is sourced from PubChem (CID 69052356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).