3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one

C19H11ClF3N5O — CID 46872139

IUPAC3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one
SMILESO=c1ccn(-c2cncc(C(F)(F)F)c2)nc1-c1ccnn1-c1cccc(Cl)c1
InChIInChI=1S/C19H11ClF3N5O/c20-13-2-1-3-14(9-13)28-16(4-6-25-28)18-17(29)5-7-27(26-18)15-8-12(10-24-11-15)19(21,22)23/h1-11H
InChIKeyDGPNYCUWCUYXDX-UHFFFAOYSA-N
MW417.78 g/mol
LogP4.15
Rot. Bonds3

About 3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one

3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one (PubChem CID 46872139) has the molecular formula C19H11ClF3N5O and a molecular weight of 417.78 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one
PubChem CID46872139
Molecular FormulaC19H11ClF3N5O
Molecular Weight417.78 g/mol
Exact Mass417.06
IUPAC Name3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one
SMILESO=c1ccn(-c2cncc(C(F)(F)F)c2)nc1-c1ccnn1-c1cccc(Cl)c1
InChIInChI=1S/C19H11ClF3N5O/c20-13-2-1-3-14(9-13)28-16(4-6-25-28)18-17(29)5-7-27(26-18)15-8-12(10-24-11-15)19(21,22)23/h1-11H
InChIKeyDGPNYCUWCUYXDX-UHFFFAOYSA-N
XLogP4.15
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.78
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one?
The IUPAC name of 3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one (CID 46872139) is 3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one.
What is the SMILES notation for 3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one?
The canonical SMILES for 3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one is O=c1ccn(-c2cncc(C(F)(F)F)c2)nc1-c1ccnn1-c1cccc(Cl)c1.
What is the InChIKey of 3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one?
The InChIKey is DGPNYCUWCUYXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N5O/c20-13-2-1-3-14(9-13)28-16(4-6-25-28)18-17(29)5-7-27(26-18)15-8-12(10-24-11-15)19(21,22)23/h1-11H.
What are the key properties of 3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one?
3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one has a molecular weight of 417.78 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyridazin-4-one is sourced from PubChem (CID 46872139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).