5-[(3-chloroquinoxalin-2-yl)amino]-1-quinolin-2-ylpyrazole-4-carbonitrile

C21H12ClN7 — CID 108779190

IUPAC5-[(3-chloroquinoxalin-2-yl)amino]-1-quinolin-2-ylpyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2ccc3ccccc3n2)c1Nc1nc2ccccc2nc1Cl
InChIInChI=1S/C21H12ClN7/c22-19-20(27-17-8-4-3-7-16(17)26-19)28-21-14(11-23)12-24-29(21)18-10-9-13-5-1-2-6-15(13)25-18/h1-10,12H,(H,27,28)
InChIKeyQOKCUDWKRIIIPO-UHFFFAOYSA-N
MW397.83 g/mol
LogP4.63
Rot. Bonds3

About 5-[(3-chloroquinoxalin-2-yl)amino]-1-quinolin-2-ylpyrazole-4-carbonitrile

5-[(3-chloroquinoxalin-2-yl)amino]-1-quinolin-2-ylpyrazole-4-carbonitrile (PubChem CID 108779190) has the molecular formula C21H12ClN7 and a molecular weight of 397.83 g/mol. Its IUPAC name is 5-[(3-chloroquinoxalin-2-yl)amino]-1-quinolin-2-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3-chloroquinoxalin-2-yl)amino]-1-quinolin-2-ylpyrazole-4-carbonitrile
PubChem CID108779190
Molecular FormulaC21H12ClN7
Molecular Weight397.83 g/mol
Exact Mass397.08
IUPAC Name5-[(3-chloroquinoxalin-2-yl)amino]-1-quinolin-2-ylpyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2ccc3ccccc3n2)c1Nc1nc2ccccc2nc1Cl
InChIInChI=1S/C21H12ClN7/c22-19-20(27-17-8-4-3-7-16(17)26-19)28-21-14(11-23)12-24-29(21)18-10-9-13-5-1-2-6-15(13)25-18/h1-10,12H,(H,27,28)
InChIKeyQOKCUDWKRIIIPO-UHFFFAOYSA-N
XLogP4.63
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.83
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloroquinoxalin-2-yl)amino]-1-quinolin-2-ylpyrazole-4-carbonitrile?
The IUPAC name of 5-[(3-chloroquinoxalin-2-yl)amino]-1-quinolin-2-ylpyrazole-4-carbonitrile (CID 108779190) is 5-[(3-chloroquinoxalin-2-yl)amino]-1-quinolin-2-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(3-chloroquinoxalin-2-yl)amino]-1-quinolin-2-ylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[(3-chloroquinoxalin-2-yl)amino]-1-quinolin-2-ylpyrazole-4-carbonitrile is N#Cc1cnn(-c2ccc3ccccc3n2)c1Nc1nc2ccccc2nc1Cl.
What is the InChIKey of 5-[(3-chloroquinoxalin-2-yl)amino]-1-quinolin-2-ylpyrazole-4-carbonitrile?
The InChIKey is QOKCUDWKRIIIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClN7/c22-19-20(27-17-8-4-3-7-16(17)26-19)28-21-14(11-23)12-24-29(21)18-10-9-13-5-1-2-6-15(13)25-18/h1-10,12H,(H,27,28).
What are the key properties of 5-[(3-chloroquinoxalin-2-yl)amino]-1-quinolin-2-ylpyrazole-4-carbonitrile?
5-[(3-chloroquinoxalin-2-yl)amino]-1-quinolin-2-ylpyrazole-4-carbonitrile has a molecular weight of 397.83 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloroquinoxalin-2-yl)amino]-1-quinolin-2-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 108779190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).