2-[8-[(1R,2R)-2-fluorocyclohexyl]-6H-pyrano[3,2-c]pyridazin-3-yl]-5-pyrazol-1-ylphenol

C22H21FN4O2 — CID 170041588

IUPAC2-[8-[(1R,2R)-2-fluorocyclohexyl]-6H-pyrano[3,2-c]pyridazin-3-yl]-5-pyrazol-1-ylphenol
SMILESOc1cc(-n2cccn2)ccc1-c1cc2c(nn1)C([C@H]1CCCC[C@H]1F)=CCO2
InChIInChI=1S/C22H21FN4O2/c23-18-5-2-1-4-15(18)16-8-11-29-21-13-19(25-26-22(16)21)17-7-6-14(12-20(17)28)27-10-3-9-24-27/h3,6-10,12-13,15,18,28H,1-2,4-5,11H2/t15-,18-/m1/s1
InChIKeyMVLLBGXTQISUEK-CRAIPNDOSA-N
MW392.43 g/mol
LogP4.34
Rot. Bonds3

About 2-[8-[(1R,2R)-2-fluorocyclohexyl]-6H-pyrano[3,2-c]pyridazin-3-yl]-5-pyrazol-1-ylphenol

2-[8-[(1R,2R)-2-fluorocyclohexyl]-6H-pyrano[3,2-c]pyridazin-3-yl]-5-pyrazol-1-ylphenol (PubChem CID 170041588) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-[8-[(1R,2R)-2-fluorocyclohexyl]-6H-pyrano[3,2-c]pyridazin-3-yl]-5-pyrazol-1-ylphenol.

Molecular Properties

Compound Name2-[8-[(1R,2R)-2-fluorocyclohexyl]-6H-pyrano[3,2-c]pyridazin-3-yl]-5-pyrazol-1-ylphenol
PubChem CID170041588
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name2-[8-[(1R,2R)-2-fluorocyclohexyl]-6H-pyrano[3,2-c]pyridazin-3-yl]-5-pyrazol-1-ylphenol
SMILESOc1cc(-n2cccn2)ccc1-c1cc2c(nn1)C([C@H]1CCCC[C@H]1F)=CCO2
InChIInChI=1S/C22H21FN4O2/c23-18-5-2-1-4-15(18)16-8-11-29-21-13-19(25-26-22(16)21)17-7-6-14(12-20(17)28)27-10-3-9-24-27/h3,6-10,12-13,15,18,28H,1-2,4-5,11H2/t15-,18-/m1/s1
InChIKeyMVLLBGXTQISUEK-CRAIPNDOSA-N
XLogP4.34
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(1R,2R)-2-fluorocyclohexyl]-6H-pyrano[3,2-c]pyridazin-3-yl]-5-pyrazol-1-ylphenol?
The IUPAC name of 2-[8-[(1R,2R)-2-fluorocyclohexyl]-6H-pyrano[3,2-c]pyridazin-3-yl]-5-pyrazol-1-ylphenol (CID 170041588) is 2-[8-[(1R,2R)-2-fluorocyclohexyl]-6H-pyrano[3,2-c]pyridazin-3-yl]-5-pyrazol-1-ylphenol.
What is the SMILES notation for 2-[8-[(1R,2R)-2-fluorocyclohexyl]-6H-pyrano[3,2-c]pyridazin-3-yl]-5-pyrazol-1-ylphenol?
The canonical SMILES for 2-[8-[(1R,2R)-2-fluorocyclohexyl]-6H-pyrano[3,2-c]pyridazin-3-yl]-5-pyrazol-1-ylphenol is Oc1cc(-n2cccn2)ccc1-c1cc2c(nn1)C([C@H]1CCCC[C@H]1F)=CCO2.
What is the InChIKey of 2-[8-[(1R,2R)-2-fluorocyclohexyl]-6H-pyrano[3,2-c]pyridazin-3-yl]-5-pyrazol-1-ylphenol?
The InChIKey is MVLLBGXTQISUEK-CRAIPNDOSA-N. The full InChI is InChI=1S/C22H21FN4O2/c23-18-5-2-1-4-15(18)16-8-11-29-21-13-19(25-26-22(16)21)17-7-6-14(12-20(17)28)27-10-3-9-24-27/h3,6-10,12-13,15,18,28H,1-2,4-5,11H2/t15-,18-/m1/s1.
What are the key properties of 2-[8-[(1R,2R)-2-fluorocyclohexyl]-6H-pyrano[3,2-c]pyridazin-3-yl]-5-pyrazol-1-ylphenol?
2-[8-[(1R,2R)-2-fluorocyclohexyl]-6H-pyrano[3,2-c]pyridazin-3-yl]-5-pyrazol-1-ylphenol has a molecular weight of 392.43 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(1R,2R)-2-fluorocyclohexyl]-6H-pyrano[3,2-c]pyridazin-3-yl]-5-pyrazol-1-ylphenol is sourced from PubChem (CID 170041588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).