4-chloro-5-(3-propan-2-ylphenoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C19H15ClF3N3O2 — CID 18281976

IUPAC4-chloro-5-(3-propan-2-ylphenoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCC(C)c1cccc(Oc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)c1
InChIInChI=1S/C19H15ClF3N3O2/c1-11(2)12-4-3-5-14(8-12)28-15-10-25-26(18(27)17(15)20)16-7-6-13(9-24-16)19(21,22)23/h3-11H,1-2H3
InChIKeyIANSTMWCIRCPKU-UHFFFAOYSA-N
MW409.80 g/mol
LogP5.22
Rot. Bonds4

About 4-chloro-5-(3-propan-2-ylphenoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-(3-propan-2-ylphenoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 18281976) has the molecular formula C19H15ClF3N3O2 and a molecular weight of 409.80 g/mol. Its IUPAC name is 4-chloro-5-(3-propan-2-ylphenoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(3-propan-2-ylphenoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID18281976
Molecular FormulaC19H15ClF3N3O2
Molecular Weight409.80 g/mol
Exact Mass409.08
IUPAC Name4-chloro-5-(3-propan-2-ylphenoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCC(C)c1cccc(Oc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)c1
InChIInChI=1S/C19H15ClF3N3O2/c1-11(2)12-4-3-5-14(8-12)28-15-10-25-26(18(27)17(15)20)16-7-6-13(9-24-16)19(21,22)23/h3-11H,1-2H3
InChIKeyIANSTMWCIRCPKU-UHFFFAOYSA-N
XLogP5.22
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.80
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(3-propan-2-ylphenoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-(3-propan-2-ylphenoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 18281976) is 4-chloro-5-(3-propan-2-ylphenoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(3-propan-2-ylphenoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(3-propan-2-ylphenoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is CC(C)c1cccc(Oc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)c1.
What is the InChIKey of 4-chloro-5-(3-propan-2-ylphenoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is IANSTMWCIRCPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2/c1-11(2)12-4-3-5-14(8-12)28-15-10-25-26(18(27)17(15)20)16-7-6-13(9-24-16)19(21,22)23/h3-11H,1-2H3.
What are the key properties of 4-chloro-5-(3-propan-2-ylphenoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-(3-propan-2-ylphenoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 409.80 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(3-propan-2-ylphenoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 18281976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).