1-(3,5-dichloro-4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol

C20H20Cl2F4N4O — CID 162263586

IUPAC1-(3,5-dichloro-4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol
SMILESCc1cc(CCC(O)CC2C=C(Cl)C(F)=C(Cl)C2)nnc1-c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C20H20Cl2F4N4O/c1-10-5-12(3-4-13(31)6-11-7-15(21)17(23)16(22)8-11)27-28-18(10)14-9-30(2)29-19(14)20(24,25)26/h5,7,9,11,13,31H,3-4,6,8H2,1-2H3
InChIKeyZZPALUHWZGURLS-UHFFFAOYSA-N
MW479.31 g/mol
LogP5.45
Rot. Bonds6

About 1-(3,5-dichloro-4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol

1-(3,5-dichloro-4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol (PubChem CID 162263586) has the molecular formula C20H20Cl2F4N4O and a molecular weight of 479.31 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol.

Molecular Properties

Compound Name1-(3,5-dichloro-4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol
PubChem CID162263586
Molecular FormulaC20H20Cl2F4N4O
Molecular Weight479.31 g/mol
Exact Mass478.10
IUPAC Name1-(3,5-dichloro-4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol
SMILESCc1cc(CCC(O)CC2C=C(Cl)C(F)=C(Cl)C2)nnc1-c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C20H20Cl2F4N4O/c1-10-5-12(3-4-13(31)6-11-7-15(21)17(23)16(22)8-11)27-28-18(10)14-9-30(2)29-19(14)20(24,25)26/h5,7,9,11,13,31H,3-4,6,8H2,1-2H3
InChIKeyZZPALUHWZGURLS-UHFFFAOYSA-N
XLogP5.45
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.31
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3,5-dichloro-4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol?
The IUPAC name of 1-(3,5-dichloro-4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol (CID 162263586) is 1-(3,5-dichloro-4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol.
What is the SMILES notation for 1-(3,5-dichloro-4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol?
The canonical SMILES for 1-(3,5-dichloro-4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol is Cc1cc(CCC(O)CC2C=C(Cl)C(F)=C(Cl)C2)nnc1-c1cn(C)nc1C(F)(F)F.
What is the InChIKey of 1-(3,5-dichloro-4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol?
The InChIKey is ZZPALUHWZGURLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2F4N4O/c1-10-5-12(3-4-13(31)6-11-7-15(21)17(23)16(22)8-11)27-28-18(10)14-9-30(2)29-19(14)20(24,25)26/h5,7,9,11,13,31H,3-4,6,8H2,1-2H3.
What are the key properties of 1-(3,5-dichloro-4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol?
1-(3,5-dichloro-4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol has a molecular weight of 479.31 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-ol is sourced from PubChem (CID 162263586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).