4-chloro-5-[(4-methylsulfonylphenyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C18H14ClF3N4O3S — CID 60503092

IUPAC4-chloro-5-[(4-methylsulfonylphenyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(CNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)cc1
InChIInChI=1S/C18H14ClF3N4O3S/c1-30(28,29)13-5-2-11(3-6-13)8-23-14-10-25-26(17(27)16(14)19)15-7-4-12(9-24-15)18(20,21)22/h2-7,9-10,23H,8H2,1H3
InChIKeyDLHGGATUVCIINK-UHFFFAOYSA-N
MW458.85 g/mol
LogP3.32
Rot. Bonds5

About 4-chloro-5-[(4-methylsulfonylphenyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[(4-methylsulfonylphenyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 60503092) has the molecular formula C18H14ClF3N4O3S and a molecular weight of 458.85 g/mol. Its IUPAC name is 4-chloro-5-[(4-methylsulfonylphenyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(4-methylsulfonylphenyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID60503092
Molecular FormulaC18H14ClF3N4O3S
Molecular Weight458.85 g/mol
Exact Mass458.04
IUPAC Name4-chloro-5-[(4-methylsulfonylphenyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(CNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)cc1
InChIInChI=1S/C18H14ClF3N4O3S/c1-30(28,29)13-5-2-11(3-6-13)8-23-14-10-25-26(17(27)16(14)19)15-7-4-12(9-24-15)18(20,21)22/h2-7,9-10,23H,8H2,1H3
InChIKeyDLHGGATUVCIINK-UHFFFAOYSA-N
XLogP3.32
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.85
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(4-methylsulfonylphenyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(4-methylsulfonylphenyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 60503092) is 4-chloro-5-[(4-methylsulfonylphenyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(4-methylsulfonylphenyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(4-methylsulfonylphenyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is CS(=O)(=O)c1ccc(CNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)cc1.
What is the InChIKey of 4-chloro-5-[(4-methylsulfonylphenyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is DLHGGATUVCIINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O3S/c1-30(28,29)13-5-2-11(3-6-13)8-23-14-10-25-26(17(27)16(14)19)15-7-4-12(9-24-15)18(20,21)22/h2-7,9-10,23H,8H2,1H3.
What are the key properties of 4-chloro-5-[(4-methylsulfonylphenyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[(4-methylsulfonylphenyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 458.85 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(4-methylsulfonylphenyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 60503092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).