2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methoxy-6-(2-phenylpyrazol-3-yl)-1H-pyridazine

C21H16F4N4O — CID 141275860

IUPAC2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methoxy-6-(2-phenylpyrazol-3-yl)-1H-pyridazine
SMILESCOC1=CN(c2ccc(C(F)(F)F)cc2F)NC(c2ccnn2-c2ccccc2)=C1
InChIInChI=1S/C21H16F4N4O/c1-30-16-12-18(20-9-10-26-29(20)15-5-3-2-4-6-15)27-28(13-16)19-8-7-14(11-17(19)22)21(23,24)25/h2-13,27H,1H3
InChIKeyXJRZTKSEVHZEPS-UHFFFAOYSA-N
MW416.38 g/mol
LogP4.88
Rot. Bonds4

About 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methoxy-6-(2-phenylpyrazol-3-yl)-1H-pyridazine

2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methoxy-6-(2-phenylpyrazol-3-yl)-1H-pyridazine (PubChem CID 141275860) has the molecular formula C21H16F4N4O and a molecular weight of 416.38 g/mol. Its IUPAC name is 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methoxy-6-(2-phenylpyrazol-3-yl)-1H-pyridazine.

Molecular Properties

Compound Name2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methoxy-6-(2-phenylpyrazol-3-yl)-1H-pyridazine
PubChem CID141275860
Molecular FormulaC21H16F4N4O
Molecular Weight416.38 g/mol
Exact Mass416.13
IUPAC Name2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methoxy-6-(2-phenylpyrazol-3-yl)-1H-pyridazine
SMILESCOC1=CN(c2ccc(C(F)(F)F)cc2F)NC(c2ccnn2-c2ccccc2)=C1
InChIInChI=1S/C21H16F4N4O/c1-30-16-12-18(20-9-10-26-29(20)15-5-3-2-4-6-15)27-28(13-16)19-8-7-14(11-17(19)22)21(23,24)25/h2-13,27H,1H3
InChIKeyXJRZTKSEVHZEPS-UHFFFAOYSA-N
XLogP4.88
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2,5-difluoro-4-[4-methoxy-6-(2-phenylpyrazol-3-yl)-1H-pyridazin-2-yl]phenyl]morpholine
CID 141275883
2-[2-(difluoromethoxy)phenyl]-4-methoxy-6-(2-phenylpyrazol-3-yl)-1H-pyridazine
CID 151947175
6-methoxy-2-methyl-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridin-4-one
CID 162587560
5-methoxy-2-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]phenol
CID 135425181
1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 58072352
5-(3-methoxyphenyl)-1-phenylpyrazole
CID 44632701
1-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenylpyrazole
CID 101073721
5-[2-(4-methoxyphenyl)pyrazol-3-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 90197492
[3-fluoro-4-[5-methoxy-2-methyl-4-oxo-3-(2-phenylpyrazol-3-yl)-1-pyridinyl]phenyl] sulfite
CID 91332748
3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 46219819
5-[2-(4-fluorophenyl)pyrazol-3-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 90197311
3-methoxy-6-(2-phenylpyrazol-3-yl)pyridazine
CID 57070863

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methoxy-6-(2-phenylpyrazol-3-yl)-1H-pyridazine?
The IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methoxy-6-(2-phenylpyrazol-3-yl)-1H-pyridazine (CID 141275860) is 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methoxy-6-(2-phenylpyrazol-3-yl)-1H-pyridazine.
What is the SMILES notation for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methoxy-6-(2-phenylpyrazol-3-yl)-1H-pyridazine?
The canonical SMILES for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methoxy-6-(2-phenylpyrazol-3-yl)-1H-pyridazine is COC1=CN(c2ccc(C(F)(F)F)cc2F)NC(c2ccnn2-c2ccccc2)=C1.
What is the InChIKey of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methoxy-6-(2-phenylpyrazol-3-yl)-1H-pyridazine?
The InChIKey is XJRZTKSEVHZEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O/c1-30-16-12-18(20-9-10-26-29(20)15-5-3-2-4-6-15)27-28(13-16)19-8-7-14(11-17(19)22)21(23,24)25/h2-13,27H,1H3.
What are the key properties of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methoxy-6-(2-phenylpyrazol-3-yl)-1H-pyridazine?
2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methoxy-6-(2-phenylpyrazol-3-yl)-1H-pyridazine has a molecular weight of 416.38 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methoxy-6-(2-phenylpyrazol-3-yl)-1H-pyridazine is sourced from PubChem (CID 141275860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).