5-[2-(methoxymethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazine

C30H39N7O3 — CID 156699099

IUPAC5-[2-(methoxymethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazine
SMILESCOCOc1cc(-c2cnn(C3CCCCO3)c2)ccc1-c1cc2cnn(C3CC(C)(C)NC(C)(C)C3)c2nn1
InChIInChI=1S/C30H39N7O3/c1-29(2)14-23(15-30(3,4)35-29)37-28-21(16-32-37)12-25(33-34-28)24-10-9-20(13-26(24)40-19-38-5)22-17-31-36(18-22)27-8-6-7-11-39-27/h9-10,12-13,16-18,23,27,35H,6-8,11,14-15,19H2,1-5H3
InChIKeyRNGLSOOKIQEKTI-UHFFFAOYSA-N
MW545.69 g/mol
LogP5.52
Rot. Bonds7

About 5-[2-(methoxymethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazine

5-[2-(methoxymethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazine (PubChem CID 156699099) has the molecular formula C30H39N7O3 and a molecular weight of 545.69 g/mol. Its IUPAC name is 5-[2-(methoxymethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazine.

Molecular Properties

Compound Name5-[2-(methoxymethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazine
PubChem CID156699099
Molecular FormulaC30H39N7O3
Molecular Weight545.69 g/mol
Exact Mass545.31
IUPAC Name5-[2-(methoxymethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazine
SMILESCOCOc1cc(-c2cnn(C3CCCCO3)c2)ccc1-c1cc2cnn(C3CC(C)(C)NC(C)(C)C3)c2nn1
InChIInChI=1S/C30H39N7O3/c1-29(2)14-23(15-30(3,4)35-29)37-28-21(16-32-37)12-25(33-34-28)24-10-9-20(13-26(24)40-19-38-5)22-17-31-36(18-22)27-8-6-7-11-39-27/h9-10,12-13,16-18,23,27,35H,6-8,11,14-15,19H2,1-5H3
InChIKeyRNGLSOOKIQEKTI-UHFFFAOYSA-N
XLogP5.52
TPSA101.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(methoxymethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazine?
The IUPAC name of 5-[2-(methoxymethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazine (CID 156699099) is 5-[2-(methoxymethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazine.
What is the SMILES notation for 5-[2-(methoxymethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazine?
The canonical SMILES for 5-[2-(methoxymethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazine is COCOc1cc(-c2cnn(C3CCCCO3)c2)ccc1-c1cc2cnn(C3CC(C)(C)NC(C)(C)C3)c2nn1.
What is the InChIKey of 5-[2-(methoxymethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazine?
The InChIKey is RNGLSOOKIQEKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O3/c1-29(2)14-23(15-30(3,4)35-29)37-28-21(16-32-37)12-25(33-34-28)24-10-9-20(13-26(24)40-19-38-5)22-17-31-36(18-22)27-8-6-7-11-39-27/h9-10,12-13,16-18,23,27,35H,6-8,11,14-15,19H2,1-5H3.
What are the key properties of 5-[2-(methoxymethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazine?
5-[2-(methoxymethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazine has a molecular weight of 545.69 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(methoxymethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 156699099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).