2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol

C21H23F2N5O — CID 154988135

IUPAC2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol
SMILESCN(c1ccc(-c2ccc(-c3cnn(C(F)F)c3)cc2O)nn1)C1CCCCC1
InChIInChI=1S/C21H23F2N5O/c1-27(16-5-3-2-4-6-16)20-10-9-18(25-26-20)17-8-7-14(11-19(17)29)15-12-24-28(13-15)21(22)23/h7-13,16,21,29H,2-6H2,1H3
InChIKeyIGFJHHVMFXITII-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.88
Rot. Bonds5

About 2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol

2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol (PubChem CID 154988135) has the molecular formula C21H23F2N5O and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol.

Molecular Properties

Compound Name2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol
PubChem CID154988135
Molecular FormulaC21H23F2N5O
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol
SMILESCN(c1ccc(-c2ccc(-c3cnn(C(F)F)c3)cc2O)nn1)C1CCCCC1
InChIInChI=1S/C21H23F2N5O/c1-27(16-5-3-2-4-6-16)20-10-9-18(25-26-20)17-8-7-14(11-19(17)29)15-12-24-28(13-15)21(22)23/h7-13,16,21,29H,2-6H2,1H3
InChIKeyIGFJHHVMFXITII-UHFFFAOYSA-N
XLogP4.88
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol?
The IUPAC name of 2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol (CID 154988135) is 2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol.
What is the SMILES notation for 2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol?
The canonical SMILES for 2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol is CN(c1ccc(-c2ccc(-c3cnn(C(F)F)c3)cc2O)nn1)C1CCCCC1.
What is the InChIKey of 2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol?
The InChIKey is IGFJHHVMFXITII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O/c1-27(16-5-3-2-4-6-16)20-10-9-18(25-26-20)17-8-7-14(11-19(17)29)15-12-24-28(13-15)21(22)23/h7-13,16,21,29H,2-6H2,1H3.
What are the key properties of 2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol?
2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol has a molecular weight of 399.45 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol is sourced from PubChem (CID 154988135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).