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

C23H14F3N5O2 — CID 59369985

IUPAC3-(2-isoquinolin-4-ylpyrazol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2ccc(OC(F)(F)F)cc2)nc1-c1ccnn1-c1cncc2ccccc12
InChIInChI=1S/C23H14F3N5O2/c24-23(25,26)33-17-7-5-16(6-8-17)30-12-10-21(32)22(29-30)19-9-11-28-31(19)20-14-27-13-15-3-1-2-4-18(15)20/h1-14H
InChIKeyGPBSHOVZCIWIAQ-UHFFFAOYSA-N
MW449.39 g/mol
LogP4.53
Rot. Bonds4

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

3-(2-isoquinolin-4-ylpyrazol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyridazin-4-one (PubChem CID 59369985) has the molecular formula C23H14F3N5O2 and a molecular weight of 449.39 g/mol. Its IUPAC name is 3-(2-isoquinolin-4-ylpyrazol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-(2-isoquinolin-4-ylpyrazol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyridazin-4-one
PubChem CID59369985
Molecular FormulaC23H14F3N5O2
Molecular Weight449.39 g/mol
Exact Mass449.11
IUPAC Name3-(2-isoquinolin-4-ylpyrazol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2ccc(OC(F)(F)F)cc2)nc1-c1ccnn1-c1cncc2ccccc12
InChIInChI=1S/C23H14F3N5O2/c24-23(25,26)33-17-7-5-16(6-8-17)30-12-10-21(32)22(29-30)19-9-11-28-31(19)20-14-27-13-15-3-1-2-4-18(15)20/h1-14H
InChIKeyGPBSHOVZCIWIAQ-UHFFFAOYSA-N
XLogP4.53
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-isoquinolin-4-ylpyrazol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyridazin-4-one?
The IUPAC name of 3-(2-isoquinolin-4-ylpyrazol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyridazin-4-one (CID 59369985) is 3-(2-isoquinolin-4-ylpyrazol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-(2-isoquinolin-4-ylpyrazol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyridazin-4-one?
The canonical SMILES for 3-(2-isoquinolin-4-ylpyrazol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyridazin-4-one is O=c1ccn(-c2ccc(OC(F)(F)F)cc2)nc1-c1ccnn1-c1cncc2ccccc12.
What is the InChIKey of 3-(2-isoquinolin-4-ylpyrazol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyridazin-4-one?
The InChIKey is GPBSHOVZCIWIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N5O2/c24-23(25,26)33-17-7-5-16(6-8-17)30-12-10-21(32)22(29-30)19-9-11-28-31(19)20-14-27-13-15-3-1-2-4-18(15)20/h1-14H.
What are the key properties of 3-(2-isoquinolin-4-ylpyrazol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyridazin-4-one?
3-(2-isoquinolin-4-ylpyrazol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyridazin-4-one has a molecular weight of 449.39 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isoquinolin-4-ylpyrazol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyridazin-4-one is sourced from PubChem (CID 59369985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).