1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

C22H18F3N5O — CID 58072352

IUPAC1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
SMILESCN(C)c1ccc(C(F)(F)F)cc1-n1ccc(=O)c(-c2ccnn2-c2ccccc2)n1
InChIInChI=1S/C22H18F3N5O/c1-28(2)17-9-8-15(22(23,24)25)14-19(17)29-13-11-20(31)21(27-29)18-10-12-26-30(18)16-6-4-3-5-7-16/h3-14H,1-2H3
InChIKeyWFTLHMOKLNFUDI-UHFFFAOYSA-N
MW425.41 g/mol
LogP4.17
Rot. Bonds4

About 1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one (PubChem CID 58072352) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
PubChem CID58072352
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC Name1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
SMILESCN(C)c1ccc(C(F)(F)F)cc1-n1ccc(=O)c(-c2ccnn2-c2ccccc2)n1
InChIInChI=1S/C22H18F3N5O/c1-28(2)17-9-8-15(22(23,24)25)14-19(17)29-13-11-20(31)21(27-29)18-10-12-26-30(18)16-6-4-3-5-7-16/h3-14H,1-2H3
InChIKeyWFTLHMOKLNFUDI-UHFFFAOYSA-N
XLogP4.17
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The IUPAC name of 1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one (CID 58072352) is 1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one.
What is the SMILES notation for 1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The canonical SMILES for 1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one is CN(C)c1ccc(C(F)(F)F)cc1-n1ccc(=O)c(-c2ccnn2-c2ccccc2)n1.
What is the InChIKey of 1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The InChIKey is WFTLHMOKLNFUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c1-28(2)17-9-8-15(22(23,24)25)14-19(17)29-13-11-20(31)21(27-29)18-10-12-26-30(18)16-6-4-3-5-7-16/h3-14H,1-2H3.
What are the key properties of 1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one has a molecular weight of 425.41 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one is sourced from PubChem (CID 58072352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).