1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylphenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one

C26H19F5N6O — CID 58577541

IUPAC1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylphenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one
SMILESCc1cc(-c2nn(-c3ccc(-c4cnn(C(F)F)c4)cc3C)ccc2=O)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C26H19F5N6O/c1-15-10-17(18-13-32-36(14-18)25(27)28)6-7-21(15)35-9-8-23(38)24(34-35)22-11-16(2)33-37(22)20-5-3-4-19(12-20)26(29,30)31/h3-14,25H,1-2H3
InChIKeyCEMZKOVMNNQEGZ-UHFFFAOYSA-N
MW526.47 g/mol
LogP5.98
Rot. Bonds5

About 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylphenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one

1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylphenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one (PubChem CID 58577541) has the molecular formula C26H19F5N6O and a molecular weight of 526.47 g/mol. Its IUPAC name is 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylphenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one.

Molecular Properties

Compound Name1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylphenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one
PubChem CID58577541
Molecular FormulaC26H19F5N6O
Molecular Weight526.47 g/mol
Exact Mass526.15
IUPAC Name1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylphenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one
SMILESCc1cc(-c2nn(-c3ccc(-c4cnn(C(F)F)c4)cc3C)ccc2=O)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C26H19F5N6O/c1-15-10-17(18-13-32-36(14-18)25(27)28)6-7-21(15)35-9-8-23(38)24(34-35)22-11-16(2)33-37(22)20-5-3-4-19(12-20)26(29,30)31/h3-14,25H,1-2H3
InChIKeyCEMZKOVMNNQEGZ-UHFFFAOYSA-N
XLogP5.98
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylphenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one?
The IUPAC name of 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylphenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one (CID 58577541) is 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylphenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one.
What is the SMILES notation for 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylphenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one?
The canonical SMILES for 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylphenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one is Cc1cc(-c2nn(-c3ccc(-c4cnn(C(F)F)c4)cc3C)ccc2=O)n(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylphenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one?
The InChIKey is CEMZKOVMNNQEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F5N6O/c1-15-10-17(18-13-32-36(14-18)25(27)28)6-7-21(15)35-9-8-23(38)24(34-35)22-11-16(2)33-37(22)20-5-3-4-19(12-20)26(29,30)31/h3-14,25H,1-2H3.
What are the key properties of 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylphenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one?
1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylphenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one has a molecular weight of 526.47 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylphenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one is sourced from PubChem (CID 58577541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).