2-[6-(azetidin-3-ylamino)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(3,5-dimethylpiperazin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol

C35H38N12O2 — CID 137362009

IUPAC2-[6-(azetidin-3-ylamino)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(3,5-dimethylpiperazin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol
SMILESCC1CN(c2ccc(-c3ccc(-n4cccn4)cc3O)nn2)CC(C)N1.Oc1cc(-n2cccn2)ccc1-c1ccc(NC2CNC2)nn1
InChIInChI=1S/C19H22N6O.C16H16N6O/c1-13-11-24(12-14(2)21-13)19-7-6-17(22-23-19)16-5-4-15(10-18(16)26)25-9-3-8-20-25;23-15-8-12(22-7-1-6-18-22)2-3-13(15)14-4-5-16(21-20-14)19-11-9-17-10-11/h3-10,13-14,21,26H,11-12H2,1-2H3;1-8,11,17,23H,9-10H2,(H,19,21)
InChIKeyPEQSCWUFKIWSRC-UHFFFAOYSA-N
MW658.77 g/mol
LogP3.64
Rot. Bonds7

About 2-[6-(azetidin-3-ylamino)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(3,5-dimethylpiperazin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol

2-[6-(azetidin-3-ylamino)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(3,5-dimethylpiperazin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol (PubChem CID 137362009) has the molecular formula C35H38N12O2 and a molecular weight of 658.77 g/mol. Its IUPAC name is 2-[6-(azetidin-3-ylamino)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(3,5-dimethylpiperazin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol.

Molecular Properties

Compound Name2-[6-(azetidin-3-ylamino)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(3,5-dimethylpiperazin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol
PubChem CID137362009
Molecular FormulaC35H38N12O2
Molecular Weight658.77 g/mol
Exact Mass658.32
IUPAC Name2-[6-(azetidin-3-ylamino)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(3,5-dimethylpiperazin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol
SMILESCC1CN(c2ccc(-c3ccc(-n4cccn4)cc3O)nn2)CC(C)N1.Oc1cc(-n2cccn2)ccc1-c1ccc(NC2CNC2)nn1
InChIInChI=1S/C19H22N6O.C16H16N6O/c1-13-11-24(12-14(2)21-13)19-7-6-17(22-23-19)16-5-4-15(10-18(16)26)25-9-3-8-20-25;23-15-8-12(22-7-1-6-18-22)2-3-13(15)14-4-5-16(21-20-14)19-11-9-17-10-11/h3-10,13-14,21,26H,11-12H2,1-2H3;1-8,11,17,23H,9-10H2,(H,19,21)
InChIKeyPEQSCWUFKIWSRC-UHFFFAOYSA-N
XLogP3.64
TPSA166.99 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.77
LogP ≤ 53.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 2-[6-(azetidin-3-ylamino)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(3,5-dimethylpiperazin-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-(azetidin-3-ylamino)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(3,5-dimethylpiperazin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol?
The IUPAC name of 2-[6-(azetidin-3-ylamino)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(3,5-dimethylpiperazin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol (CID 137362009) is 2-[6-(azetidin-3-ylamino)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(3,5-dimethylpiperazin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol.
What is the SMILES notation for 2-[6-(azetidin-3-ylamino)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(3,5-dimethylpiperazin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol?
The canonical SMILES for 2-[6-(azetidin-3-ylamino)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(3,5-dimethylpiperazin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol is CC1CN(c2ccc(-c3ccc(-n4cccn4)cc3O)nn2)CC(C)N1.Oc1cc(-n2cccn2)ccc1-c1ccc(NC2CNC2)nn1.
What is the InChIKey of 2-[6-(azetidin-3-ylamino)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(3,5-dimethylpiperazin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol?
The InChIKey is PEQSCWUFKIWSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O.C16H16N6O/c1-13-11-24(12-14(2)21-13)19-7-6-17(22-23-19)16-5-4-15(10-18(16)26)25-9-3-8-20-25;23-15-8-12(22-7-1-6-18-22)2-3-13(15)14-4-5-16(21-20-14)19-11-9-17-10-11/h3-10,13-14,21,26H,11-12H2,1-2H3;1-8,11,17,23H,9-10H2,(H,19,21).
What are the key properties of 2-[6-(azetidin-3-ylamino)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(3,5-dimethylpiperazin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol?
2-[6-(azetidin-3-ylamino)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(3,5-dimethylpiperazin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol has a molecular weight of 658.77 g/mol, XLogP of 3.64, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(azetidin-3-ylamino)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(3,5-dimethylpiperazin-1-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol is sourced from PubChem (CID 137362009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).