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

C25H16F6N6O2 — CID 58577336

IUPAC1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one
SMILESCc1cc(-c2nn(-c3ccc(-c4cnn(C(F)F)c4)cc3F)ccc2=O)n(-c2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C25H16F6N6O2/c1-14-9-21(37(33-14)17-3-2-4-18(11-17)39-25(29,30)31)23-22(38)7-8-35(34-23)20-6-5-15(10-19(20)26)16-12-32-36(13-16)24(27)28/h2-13,24H,1H3
InChIKeyRPAPIVZKXLRSDY-UHFFFAOYSA-N
MW546.43 g/mol
LogP5.69
Rot. Bonds6

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

1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one (PubChem CID 58577336) has the molecular formula C25H16F6N6O2 and a molecular weight of 546.43 g/mol. Its IUPAC name is 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one.

Molecular Properties

Compound Name1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one
PubChem CID58577336
Molecular FormulaC25H16F6N6O2
Molecular Weight546.43 g/mol
Exact Mass546.12
IUPAC Name1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one
SMILESCc1cc(-c2nn(-c3ccc(-c4cnn(C(F)F)c4)cc3F)ccc2=O)n(-c2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C25H16F6N6O2/c1-14-9-21(37(33-14)17-3-2-4-18(11-17)39-25(29,30)31)23-22(38)7-8-35(34-23)20-6-5-15(10-19(20)26)16-12-32-36(13-16)24(27)28/h2-13,24H,1H3
InChIKeyRPAPIVZKXLRSDY-UHFFFAOYSA-N
XLogP5.69
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.43
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one?
The IUPAC name of 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one (CID 58577336) is 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one.
What is the SMILES notation for 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one?
The canonical SMILES for 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one is Cc1cc(-c2nn(-c3ccc(-c4cnn(C(F)F)c4)cc3F)ccc2=O)n(-c2cccc(OC(F)(F)F)c2)n1.
What is the InChIKey of 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one?
The InChIKey is RPAPIVZKXLRSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F6N6O2/c1-14-9-21(37(33-14)17-3-2-4-18(11-17)39-25(29,30)31)23-22(38)7-8-35(34-23)20-6-5-15(10-19(20)26)16-12-32-36(13-16)24(27)28/h2-13,24H,1H3.
What are the key properties of 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one?
1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one has a molecular weight of 546.43 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyridazin-4-one is sourced from PubChem (CID 58577336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).