3-(2-pyridin-4-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one

C19H12F3N5O2 — CID 46219694

IUPAC3-(2-pyridin-4-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1ccncc1
InChIInChI=1S/C19H12F3N5O2/c20-19(21,22)29-15-3-1-2-14(12-15)26-11-7-17(28)18(25-26)16-6-10-24-27(16)13-4-8-23-9-5-13/h1-12H
InChIKeyBMRQALBOQPNRLW-UHFFFAOYSA-N
MW399.33 g/mol
LogP3.38
Rot. Bonds4

About 3-(2-pyridin-4-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one

3-(2-pyridin-4-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one (PubChem CID 46219694) has the molecular formula C19H12F3N5O2 and a molecular weight of 399.33 g/mol. Its IUPAC name is 3-(2-pyridin-4-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-(2-pyridin-4-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one
PubChem CID46219694
Molecular FormulaC19H12F3N5O2
Molecular Weight399.33 g/mol
Exact Mass399.09
IUPAC Name3-(2-pyridin-4-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1ccncc1
InChIInChI=1S/C19H12F3N5O2/c20-19(21,22)29-15-3-1-2-14(12-15)26-11-7-17(28)18(25-26)16-6-10-24-27(16)13-4-8-23-9-5-13/h1-12H
InChIKeyBMRQALBOQPNRLW-UHFFFAOYSA-N
XLogP3.38
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-4-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one?
The IUPAC name of 3-(2-pyridin-4-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one (CID 46219694) is 3-(2-pyridin-4-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-(2-pyridin-4-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one?
The canonical SMILES for 3-(2-pyridin-4-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one is O=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1ccncc1.
What is the InChIKey of 3-(2-pyridin-4-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one?
The InChIKey is BMRQALBOQPNRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N5O2/c20-19(21,22)29-15-3-1-2-14(12-15)26-11-7-17(28)18(25-26)16-6-10-24-27(16)13-4-8-23-9-5-13/h1-12H.
What are the key properties of 3-(2-pyridin-4-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one?
3-(2-pyridin-4-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one has a molecular weight of 399.33 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-4-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one is sourced from PubChem (CID 46219694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).