3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde

C22H25N5O — CID 170778229

IUPAC3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde
SMILESCN1CCC(c2cccc3nc(-c4cnn(C5CC(C=O)C5)c4)cnc23)CC1
InChIInChI=1S/C22H25N5O/c1-26-7-5-16(6-8-26)19-3-2-4-20-22(19)23-12-21(25-20)17-11-24-27(13-17)18-9-15(10-18)14-28/h2-4,11-16,18H,5-10H2,1H3
InChIKeyNOYUJXDVKYRKAF-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.45
Rot. Bonds4

About 3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde

3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde (PubChem CID 170778229) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde
PubChem CID170778229
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde
SMILESCN1CCC(c2cccc3nc(-c4cnn(C5CC(C=O)C5)c4)cnc23)CC1
InChIInChI=1S/C22H25N5O/c1-26-7-5-16(6-8-26)19-3-2-4-20-22(19)23-12-21(25-20)17-11-24-27(13-17)18-9-15(10-18)14-28/h2-4,11-16,18H,5-10H2,1H3
InChIKeyNOYUJXDVKYRKAF-UHFFFAOYSA-N
XLogP3.45
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde?
The IUPAC name of 3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde (CID 170778229) is 3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde.
What is the SMILES notation for 3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde?
The canonical SMILES for 3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde is CN1CCC(c2cccc3nc(-c4cnn(C5CC(C=O)C5)c4)cnc23)CC1.
What is the InChIKey of 3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde?
The InChIKey is NOYUJXDVKYRKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-26-7-5-16(6-8-26)19-3-2-4-20-22(19)23-12-21(25-20)17-11-24-27(13-17)18-9-15(10-18)14-28/h2-4,11-16,18H,5-10H2,1H3.
What are the key properties of 3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde?
3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde has a molecular weight of 375.48 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(1-methylpiperidin-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutane-1-carbaldehyde is sourced from PubChem (CID 170778229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).