4-chloro-5-[3-(3-methylphenoxy)propylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C20H18ClF3N4O2 — CID 55447209

IUPAC4-chloro-5-[3-(3-methylphenoxy)propylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCc1cccc(OCCCNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)c1
InChIInChI=1S/C20H18ClF3N4O2/c1-13-4-2-5-15(10-13)30-9-3-8-25-16-12-27-28(19(29)18(16)21)17-7-6-14(11-26-17)20(22,23)24/h2,4-7,10-12,25H,3,8-9H2,1H3
InChIKeyJCIXRFVCKZGFTG-UHFFFAOYSA-N
MW438.84 g/mol
LogP4.49
Rot. Bonds7

About 4-chloro-5-[3-(3-methylphenoxy)propylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[3-(3-methylphenoxy)propylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 55447209) has the molecular formula C20H18ClF3N4O2 and a molecular weight of 438.84 g/mol. Its IUPAC name is 4-chloro-5-[3-(3-methylphenoxy)propylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[3-(3-methylphenoxy)propylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID55447209
Molecular FormulaC20H18ClF3N4O2
Molecular Weight438.84 g/mol
Exact Mass438.11
IUPAC Name4-chloro-5-[3-(3-methylphenoxy)propylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCc1cccc(OCCCNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)c1
InChIInChI=1S/C20H18ClF3N4O2/c1-13-4-2-5-15(10-13)30-9-3-8-25-16-12-27-28(19(29)18(16)21)17-7-6-14(11-26-17)20(22,23)24/h2,4-7,10-12,25H,3,8-9H2,1H3
InChIKeyJCIXRFVCKZGFTG-UHFFFAOYSA-N
XLogP4.49
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.84
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[3-(3-methylphenoxy)propylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[3-(3-methylphenoxy)propylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 55447209) is 4-chloro-5-[3-(3-methylphenoxy)propylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[3-(3-methylphenoxy)propylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[3-(3-methylphenoxy)propylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is Cc1cccc(OCCCNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)c1.
What is the InChIKey of 4-chloro-5-[3-(3-methylphenoxy)propylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is JCIXRFVCKZGFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2/c1-13-4-2-5-15(10-13)30-9-3-8-25-16-12-27-28(19(29)18(16)21)17-7-6-14(11-26-17)20(22,23)24/h2,4-7,10-12,25H,3,8-9H2,1H3.
What are the key properties of 4-chloro-5-[3-(3-methylphenoxy)propylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[3-(3-methylphenoxy)propylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 438.84 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[3-(3-methylphenoxy)propylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 55447209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).