3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]aniline

C22H22N6 — CID 166992967

IUPAC3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]aniline
SMILESNc1cccc(N2CCC(n3cc(-c4cnc5ccccc5n4)cn3)CC2)c1
InChIInChI=1S/C22H22N6/c23-17-4-3-5-19(12-17)27-10-8-18(9-11-27)28-15-16(13-25-28)22-14-24-20-6-1-2-7-21(20)26-22/h1-7,12-15,18H,8-11,23H2
InChIKeyFUOJEGDTCWPBNT-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.92
Rot. Bonds3

About 3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]aniline

3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]aniline (PubChem CID 166992967) has the molecular formula C22H22N6 and a molecular weight of 370.46 g/mol. Its IUPAC name is 3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]aniline.

Molecular Properties

Compound Name3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]aniline
PubChem CID166992967
Molecular FormulaC22H22N6
Molecular Weight370.46 g/mol
Exact Mass370.19
IUPAC Name3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]aniline
SMILESNc1cccc(N2CCC(n3cc(-c4cnc5ccccc5n4)cn3)CC2)c1
InChIInChI=1S/C22H22N6/c23-17-4-3-5-19(12-17)27-10-8-18(9-11-27)28-15-16(13-25-28)22-14-24-20-6-1-2-7-21(20)26-22/h1-7,12-15,18H,8-11,23H2
InChIKeyFUOJEGDTCWPBNT-UHFFFAOYSA-N
XLogP3.92
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]aniline?
The IUPAC name of 3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]aniline (CID 166992967) is 3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]aniline.
What is the SMILES notation for 3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]aniline?
The canonical SMILES for 3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]aniline is Nc1cccc(N2CCC(n3cc(-c4cnc5ccccc5n4)cn3)CC2)c1.
What is the InChIKey of 3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]aniline?
The InChIKey is FUOJEGDTCWPBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6/c23-17-4-3-5-19(12-17)27-10-8-18(9-11-27)28-15-16(13-25-28)22-14-24-20-6-1-2-7-21(20)26-22/h1-7,12-15,18H,8-11,23H2.
What are the key properties of 3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]aniline?
3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]aniline has a molecular weight of 370.46 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]aniline is sourced from PubChem (CID 166992967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).