4-chloro-5-[(2-methyl-1-phenylpropyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C20H18ClF3N4O — CID 24508450

IUPAC4-chloro-5-[(2-methyl-1-phenylpropyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCC(C)C(Nc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl)c1ccccc1
InChIInChI=1S/C20H18ClF3N4O/c1-12(2)18(13-6-4-3-5-7-13)27-15-11-26-28(19(29)17(15)21)16-9-8-14(10-25-16)20(22,23)24/h3-12,18,27H,1-2H3
InChIKeyJXWOYCYNNPJYRS-UHFFFAOYSA-N
MW422.84 g/mol
LogP5.11
Rot. Bonds5

About 4-chloro-5-[(2-methyl-1-phenylpropyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[(2-methyl-1-phenylpropyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 24508450) has the molecular formula C20H18ClF3N4O and a molecular weight of 422.84 g/mol. Its IUPAC name is 4-chloro-5-[(2-methyl-1-phenylpropyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2-methyl-1-phenylpropyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID24508450
Molecular FormulaC20H18ClF3N4O
Molecular Weight422.84 g/mol
Exact Mass422.11
IUPAC Name4-chloro-5-[(2-methyl-1-phenylpropyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCC(C)C(Nc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl)c1ccccc1
InChIInChI=1S/C20H18ClF3N4O/c1-12(2)18(13-6-4-3-5-7-13)27-15-11-26-28(19(29)17(15)21)16-9-8-14(10-25-16)20(22,23)24/h3-12,18,27H,1-2H3
InChIKeyJXWOYCYNNPJYRS-UHFFFAOYSA-N
XLogP5.11
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.84
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2-methyl-1-phenylpropyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2-methyl-1-phenylpropyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 24508450) is 4-chloro-5-[(2-methyl-1-phenylpropyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2-methyl-1-phenylpropyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2-methyl-1-phenylpropyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is CC(C)C(Nc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl)c1ccccc1.
What is the InChIKey of 4-chloro-5-[(2-methyl-1-phenylpropyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is JXWOYCYNNPJYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O/c1-12(2)18(13-6-4-3-5-7-13)27-15-11-26-28(19(29)17(15)21)16-9-8-14(10-25-16)20(22,23)24/h3-12,18,27H,1-2H3.
What are the key properties of 4-chloro-5-[(2-methyl-1-phenylpropyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[(2-methyl-1-phenylpropyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 422.84 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2-methyl-1-phenylpropyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 24508450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).