3-[1-(4-methoxyphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

C21H15F3N4O2 — CID 1479692

IUPAC3-[1-(4-methoxyphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCOc1ccc(-n2ccc(-c3nn(-c4cccc(C(F)(F)F)c4)ccc3=O)n2)cc1
InChIInChI=1S/C21H15F3N4O2/c1-30-17-7-5-15(6-8-17)27-11-9-18(25-27)20-19(29)10-12-28(26-20)16-4-2-3-14(13-16)21(22,23)24/h2-13H,1H3
InChIKeyCBQRVVVGPOXJRZ-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.11
Rot. Bonds4

About 3-[1-(4-methoxyphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

3-[1-(4-methoxyphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 1479692) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID1479692
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Name3-[1-(4-methoxyphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCOc1ccc(-n2ccc(-c3nn(-c4cccc(C(F)(F)F)c4)ccc3=O)n2)cc1
InChIInChI=1S/C21H15F3N4O2/c1-30-17-7-5-15(6-8-17)27-11-9-18(25-27)20-19(29)10-12-28(26-20)16-4-2-3-14(13-16)21(22,23)24/h2-13H,1H3
InChIKeyCBQRVVVGPOXJRZ-UHFFFAOYSA-N
XLogP4.11
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-[1-(4-methoxyphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (CID 1479692) is 3-[1-(4-methoxyphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-[1-(4-methoxyphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is COc1ccc(-n2ccc(-c3nn(-c4cccc(C(F)(F)F)c4)ccc3=O)n2)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is CBQRVVVGPOXJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c1-30-17-7-5-15(6-8-17)27-11-9-18(25-27)20-19(29)10-12-28(26-20)16-4-2-3-14(13-16)21(22,23)24/h2-13H,1H3.
What are the key properties of 3-[1-(4-methoxyphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
3-[1-(4-methoxyphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 412.37 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 1479692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).