2-[6-(1,7-diazaspiro[4.4]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(hydroxymethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol

C38H42N12O3 — CID 137361935

IUPAC2-[6-(1,7-diazaspiro[4.4]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(hydroxymethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol
SMILESOCC1CN(c2ccc(-c3ccc(-n4cccn4)cc3O)nn2)CCN1.Oc1cc(-n2cccn2)ccc1-c1ccc(N2CCC3(CCCN3)C2)nn1
InChIInChI=1S/C20H22N6O.C18H20N6O2/c27-18-13-15(26-11-2-10-22-26)3-4-16(18)17-5-6-19(24-23-17)25-12-8-20(14-25)7-1-9-21-20;25-12-13-11-23(9-7-19-13)18-5-4-16(21-22-18)15-3-2-14(10-17(15)26)24-8-1-6-20-24/h2-6,10-11,13,21,27H,1,7-9,12,14H2;1-6,8,10,13,19,25-26H,7,9,11-12H2
InChIKeyIBRYAPOESRKOPO-UHFFFAOYSA-N
MW714.84 g/mol
LogP3.17
Rot. Bonds7

About 2-[6-(1,7-diazaspiro[4.4]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(hydroxymethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol

2-[6-(1,7-diazaspiro[4.4]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(hydroxymethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol (PubChem CID 137361935) has the molecular formula C38H42N12O3 and a molecular weight of 714.84 g/mol. Its IUPAC name is 2-[6-(1,7-diazaspiro[4.4]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(hydroxymethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol.

Molecular Properties

Compound Name2-[6-(1,7-diazaspiro[4.4]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(hydroxymethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol
PubChem CID137361935
Molecular FormulaC38H42N12O3
Molecular Weight714.84 g/mol
Exact Mass714.35
IUPAC Name2-[6-(1,7-diazaspiro[4.4]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(hydroxymethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol
SMILESOCC1CN(c2ccc(-c3ccc(-n4cccn4)cc3O)nn2)CCN1.Oc1cc(-n2cccn2)ccc1-c1ccc(N2CCC3(CCCN3)C2)nn1
InChIInChI=1S/C20H22N6O.C18H20N6O2/c27-18-13-15(26-11-2-10-22-26)3-4-16(18)17-5-6-19(24-23-17)25-12-8-20(14-25)7-1-9-21-20;25-12-13-11-23(9-7-19-13)18-5-4-16(21-22-18)15-3-2-14(10-17(15)26)24-8-1-6-20-24/h2-6,10-11,13,21,27H,1,7-9,12,14H2;1-6,8,10,13,19,25-26H,7,9,11-12H2
InChIKeyIBRYAPOESRKOPO-UHFFFAOYSA-N
XLogP3.17
TPSA178.43 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.84
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 2-[6-(1,7-diazaspiro[4.4]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(hydroxymethyl)piperazin-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-(1,7-diazaspiro[4.4]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(hydroxymethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol?
The IUPAC name of 2-[6-(1,7-diazaspiro[4.4]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(hydroxymethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol (CID 137361935) is 2-[6-(1,7-diazaspiro[4.4]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(hydroxymethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol.
What is the SMILES notation for 2-[6-(1,7-diazaspiro[4.4]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(hydroxymethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol?
The canonical SMILES for 2-[6-(1,7-diazaspiro[4.4]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(hydroxymethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol is OCC1CN(c2ccc(-c3ccc(-n4cccn4)cc3O)nn2)CCN1.Oc1cc(-n2cccn2)ccc1-c1ccc(N2CCC3(CCCN3)C2)nn1.
What is the InChIKey of 2-[6-(1,7-diazaspiro[4.4]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(hydroxymethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol?
The InChIKey is IBRYAPOESRKOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O.C18H20N6O2/c27-18-13-15(26-11-2-10-22-26)3-4-16(18)17-5-6-19(24-23-17)25-12-8-20(14-25)7-1-9-21-20;25-12-13-11-23(9-7-19-13)18-5-4-16(21-22-18)15-3-2-14(10-17(15)26)24-8-1-6-20-24/h2-6,10-11,13,21,27H,1,7-9,12,14H2;1-6,8,10,13,19,25-26H,7,9,11-12H2.
What are the key properties of 2-[6-(1,7-diazaspiro[4.4]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(hydroxymethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol?
2-[6-(1,7-diazaspiro[4.4]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(hydroxymethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol has a molecular weight of 714.84 g/mol, XLogP of 3.17, 7 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,7-diazaspiro[4.4]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[3-(hydroxymethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol is sourced from PubChem (CID 137361935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).