2-[6-(2,7-diazaspiro[3.5]nonan-2-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride

C20H23ClN6O — CID 168830199

IUPAC2-[6-(2,7-diazaspiro[3.5]nonan-2-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride
SMILESCl.Oc1cc(-c2cn[nH]c2)ccc1-c1ccc(N2CC3(CCNCC3)C2)nn1
InChIInChI=1S/C20H22N6O.ClH/c27-18-9-14(15-10-22-23-11-15)1-2-16(18)17-3-4-19(25-24-17)26-12-20(13-26)5-7-21-8-6-20;/h1-4,9-11,21,27H,5-8,12-13H2,(H,22,23);1H
InChIKeyXXSQNNXHZZWJHY-UHFFFAOYSA-N
MW398.90 g/mol
LogP2.85
Rot. Bonds3

About 2-[6-(2,7-diazaspiro[3.5]nonan-2-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride

2-[6-(2,7-diazaspiro[3.5]nonan-2-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride (PubChem CID 168830199) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is 2-[6-(2,7-diazaspiro[3.5]nonan-2-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride.

Molecular Properties

Compound Name2-[6-(2,7-diazaspiro[3.5]nonan-2-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride
PubChem CID168830199
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC Name2-[6-(2,7-diazaspiro[3.5]nonan-2-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride
SMILESCl.Oc1cc(-c2cn[nH]c2)ccc1-c1ccc(N2CC3(CCNCC3)C2)nn1
InChIInChI=1S/C20H22N6O.ClH/c27-18-9-14(15-10-22-23-11-15)1-2-16(18)17-3-4-19(25-24-17)26-12-20(13-26)5-7-21-8-6-20;/h1-4,9-11,21,27H,5-8,12-13H2,(H,22,23);1H
InChIKeyXXSQNNXHZZWJHY-UHFFFAOYSA-N
XLogP2.85
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,7-diazaspiro[3.5]nonan-2-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride?
The IUPAC name of 2-[6-(2,7-diazaspiro[3.5]nonan-2-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride (CID 168830199) is 2-[6-(2,7-diazaspiro[3.5]nonan-2-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride.
What is the SMILES notation for 2-[6-(2,7-diazaspiro[3.5]nonan-2-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride?
The canonical SMILES for 2-[6-(2,7-diazaspiro[3.5]nonan-2-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride is Cl.Oc1cc(-c2cn[nH]c2)ccc1-c1ccc(N2CC3(CCNCC3)C2)nn1.
What is the InChIKey of 2-[6-(2,7-diazaspiro[3.5]nonan-2-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride?
The InChIKey is XXSQNNXHZZWJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O.ClH/c27-18-9-14(15-10-22-23-11-15)1-2-16(18)17-3-4-19(25-24-17)26-12-20(13-26)5-7-21-8-6-20;/h1-4,9-11,21,27H,5-8,12-13H2,(H,22,23);1H.
What are the key properties of 2-[6-(2,7-diazaspiro[3.5]nonan-2-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride?
2-[6-(2,7-diazaspiro[3.5]nonan-2-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride has a molecular weight of 398.90 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,7-diazaspiro[3.5]nonan-2-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride is sourced from PubChem (CID 168830199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).