7-ethylsulfanyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline

C22H20N4S — CID 10133886

IUPAC7-ethylsulfanyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline
SMILESCCSc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIInChI=1S/C22H20N4S/c1-2-27-15-8-9-16-17(10-12-24-19(16)14-15)21-20-7-5-13-26(20)25-22(21)18-6-3-4-11-23-18/h3-4,6,8-12,14H,2,5,7,13H2,1H3
InChIKeyCXFUMQXKEITWKR-UHFFFAOYSA-N
MW372.50 g/mol
LogP5.22
Rot. Bonds4

About 7-ethylsulfanyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline

7-ethylsulfanyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline (PubChem CID 10133886) has the molecular formula C22H20N4S and a molecular weight of 372.50 g/mol. Its IUPAC name is 7-ethylsulfanyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline.

Molecular Properties

Compound Name7-ethylsulfanyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline
PubChem CID10133886
Molecular FormulaC22H20N4S
Molecular Weight372.50 g/mol
Exact Mass372.14
IUPAC Name7-ethylsulfanyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline
SMILESCCSc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIInChI=1S/C22H20N4S/c1-2-27-15-8-9-16-17(10-12-24-19(16)14-15)21-20-7-5-13-26(20)25-22(21)18-6-3-4-11-23-18/h3-4,6,8-12,14H,2,5,7,13H2,1H3
InChIKeyCXFUMQXKEITWKR-UHFFFAOYSA-N
XLogP5.22
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.50
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfanyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline?
The IUPAC name of 7-ethylsulfanyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline (CID 10133886) is 7-ethylsulfanyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline.
What is the SMILES notation for 7-ethylsulfanyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline?
The canonical SMILES for 7-ethylsulfanyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline is CCSc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1.
What is the InChIKey of 7-ethylsulfanyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline?
The InChIKey is CXFUMQXKEITWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4S/c1-2-27-15-8-9-16-17(10-12-24-19(16)14-15)21-20-7-5-13-26(20)25-22(21)18-6-3-4-11-23-18/h3-4,6,8-12,14H,2,5,7,13H2,1H3.
What are the key properties of 7-ethylsulfanyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline?
7-ethylsulfanyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline has a molecular weight of 372.50 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfanyl-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline is sourced from PubChem (CID 10133886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).