2-[6-(4-amino-4-methylpiperidin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol

C39H46N12O2 — CID 137361723

IUPAC2-[6-(4-amino-4-methylpiperidin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol
SMILESCC1(N)CCN(c2ccc(-c3ccc(-n4cccn4)cc3O)nn2)CC1.CN(C)C1CCCN(c2ccc(-c3ccc(-n4cccn4)cc3O)nn2)C1
InChIInChI=1S/C20H24N6O.C19H22N6O/c1-24(2)16-5-3-11-25(14-16)20-9-8-18(22-23-20)17-7-6-15(13-19(17)27)26-12-4-10-21-26;1-19(20)7-11-24(12-8-19)18-6-5-16(22-23-18)15-4-3-14(13-17(15)26)25-10-2-9-21-25/h4,6-10,12-13,16,27H,3,5,11,14H2,1-2H3;2-6,9-10,13,26H,7-8,11-12,20H2,1H3
InChIKeyDADQMRWOCWEGCZ-UHFFFAOYSA-N
MW714.88 g/mol
LogP4.92
Rot. Bonds7

About 2-[6-(4-amino-4-methylpiperidin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol

2-[6-(4-amino-4-methylpiperidin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol (PubChem CID 137361723) has the molecular formula C39H46N12O2 and a molecular weight of 714.88 g/mol. Its IUPAC name is 2-[6-(4-amino-4-methylpiperidin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol.

Molecular Properties

Compound Name2-[6-(4-amino-4-methylpiperidin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol
PubChem CID137361723
Molecular FormulaC39H46N12O2
Molecular Weight714.88 g/mol
Exact Mass714.39
IUPAC Name2-[6-(4-amino-4-methylpiperidin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol
SMILESCC1(N)CCN(c2ccc(-c3ccc(-n4cccn4)cc3O)nn2)CC1.CN(C)C1CCCN(c2ccc(-c3ccc(-n4cccn4)cc3O)nn2)C1
InChIInChI=1S/C20H24N6O.C19H22N6O/c1-24(2)16-5-3-11-25(14-16)20-9-8-18(22-23-20)17-7-6-15(13-19(17)27)26-12-4-10-21-26;1-19(20)7-11-24(12-8-19)18-6-5-16(22-23-18)15-4-3-14(13-17(15)26)25-10-2-9-21-25/h4,6-10,12-13,16,27H,3,5,11,14H2,1-2H3;2-6,9-10,13,26H,7-8,11-12,20H2,1H3
InChIKeyDADQMRWOCWEGCZ-UHFFFAOYSA-N
XLogP4.92
TPSA163.40 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.88
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 2-[6-(4-amino-4-methylpiperidin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-amino-4-methylpiperidin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol?
The IUPAC name of 2-[6-(4-amino-4-methylpiperidin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol (CID 137361723) is 2-[6-(4-amino-4-methylpiperidin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol.
What is the SMILES notation for 2-[6-(4-amino-4-methylpiperidin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol?
The canonical SMILES for 2-[6-(4-amino-4-methylpiperidin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol is CC1(N)CCN(c2ccc(-c3ccc(-n4cccn4)cc3O)nn2)CC1.CN(C)C1CCCN(c2ccc(-c3ccc(-n4cccn4)cc3O)nn2)C1.
What is the InChIKey of 2-[6-(4-amino-4-methylpiperidin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol?
The InChIKey is DADQMRWOCWEGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O.C19H22N6O/c1-24(2)16-5-3-11-25(14-16)20-9-8-18(22-23-20)17-7-6-15(13-19(17)27)26-12-4-10-21-26;1-19(20)7-11-24(12-8-19)18-6-5-16(22-23-18)15-4-3-14(13-17(15)26)25-10-2-9-21-25/h4,6-10,12-13,16,27H,3,5,11,14H2,1-2H3;2-6,9-10,13,26H,7-8,11-12,20H2,1H3.
What are the key properties of 2-[6-(4-amino-4-methylpiperidin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol?
2-[6-(4-amino-4-methylpiperidin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol has a molecular weight of 714.88 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-amino-4-methylpiperidin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol is sourced from PubChem (CID 137361723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).