1-cyclohexyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione

C23H31N5O2 — CID 169416726

IUPAC1-cyclohexyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCN1CCN(c2ccc(C3CC(=O)Nc4c3c(=O)[nH]n4C3CCCCC3)cc2)CC1
InChIInChI=1S/C23H31N5O2/c1-26-11-13-27(14-12-26)17-9-7-16(8-10-17)19-15-20(29)24-22-21(19)23(30)25-28(22)18-5-3-2-4-6-18/h7-10,18-19H,2-6,11-15H2,1H3,(H,24,29)(H,25,30)
InChIKeyFBJKSKFDWVLPMG-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.91
Rot. Bonds3

About 1-cyclohexyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione

1-cyclohexyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 169416726) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-cyclohexyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name1-cyclohexyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID169416726
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name1-cyclohexyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCN1CCN(c2ccc(C3CC(=O)Nc4c3c(=O)[nH]n4C3CCCCC3)cc2)CC1
InChIInChI=1S/C23H31N5O2/c1-26-11-13-27(14-12-26)17-9-7-16(8-10-17)19-15-20(29)24-22-21(19)23(30)25-28(22)18-5-3-2-4-6-18/h7-10,18-19H,2-6,11-15H2,1H3,(H,24,29)(H,25,30)
InChIKeyFBJKSKFDWVLPMG-UHFFFAOYSA-N
XLogP2.91
TPSA73.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of 1-cyclohexyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (CID 169416726) is 1-cyclohexyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.
What is the SMILES notation for 1-cyclohexyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for 1-cyclohexyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is CN1CCN(c2ccc(C3CC(=O)Nc4c3c(=O)[nH]n4C3CCCCC3)cc2)CC1.
What is the InChIKey of 1-cyclohexyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is FBJKSKFDWVLPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-26-11-13-27(14-12-26)17-9-7-16(8-10-17)19-15-20(29)24-22-21(19)23(30)25-28(22)18-5-3-2-4-6-18/h7-10,18-19H,2-6,11-15H2,1H3,(H,24,29)(H,25,30).
What are the key properties of 1-cyclohexyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
1-cyclohexyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 409.53 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 169416726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).