3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-yne-1-thiol

C9H7N3S — CID 169486707

IUPAC3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-yne-1-thiol
SMILESSCC#Cc1cnc2[nH]ccc2n1
InChIInChI=1S/C9H7N3S/c13-5-1-2-7-6-11-9-8(12-7)3-4-10-9/h3-4,6,13H,5H2,(H,10,11)
InChIKeyYNQKYTUVUQPGMM-UHFFFAOYSA-N
MW189.24 g/mol
LogP1.24
Rot. Bonds

About 3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-yne-1-thiol

3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-yne-1-thiol (PubChem CID 169486707) has the molecular formula C9H7N3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-yne-1-thiol
PubChem CID169486707
Molecular FormulaC9H7N3S
Molecular Weight189.24 g/mol
Exact Mass189.04
IUPAC Name3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-yne-1-thiol
SMILESSCC#Cc1cnc2[nH]ccc2n1
InChIInChI=1S/C9H7N3S/c13-5-1-2-7-6-11-9-8(12-7)3-4-10-9/h3-4,6,13H,5H2,(H,10,11)
InChIKeyYNQKYTUVUQPGMM-UHFFFAOYSA-N
XLogP1.24
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-yne-1-thiol?
The IUPAC name of 3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-yne-1-thiol (CID 169486707) is 3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-yne-1-thiol is SCC#Cc1cnc2[nH]ccc2n1.
What is the InChIKey of 3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-yne-1-thiol?
The InChIKey is YNQKYTUVUQPGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3S/c13-5-1-2-7-6-11-9-8(12-7)3-4-10-9/h3-4,6,13H,5H2,(H,10,11).
What are the key properties of 3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-yne-1-thiol?
3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-yne-1-thiol has a molecular weight of 189.24 g/mol, XLogP of 1.24, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-yne-1-thiol is sourced from PubChem (CID 169486707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).