4-chloro-2-[4-(4-fluoro-N-methylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one

C18H22ClFN4O — CID 170113719

IUPAC4-chloro-2-[4-(4-fluoro-N-methylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one
SMILESCNc1cnn(C2CCC(N(C)c3ccc(F)cc3)CC2)c(=O)c1Cl
InChIInChI=1S/C18H22ClFN4O/c1-21-16-11-22-24(18(25)17(16)19)15-9-7-14(8-10-15)23(2)13-5-3-12(20)4-6-13/h3-6,11,14-15,21H,7-10H2,1-2H3
InChIKeyVPDRYTBPLMWMOO-UHFFFAOYSA-N
MW364.85 g/mol
LogP3.70
Rot. Bonds4

About 4-chloro-2-[4-(4-fluoro-N-methylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one

4-chloro-2-[4-(4-fluoro-N-methylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one (PubChem CID 170113719) has the molecular formula C18H22ClFN4O and a molecular weight of 364.85 g/mol. Its IUPAC name is 4-chloro-2-[4-(4-fluoro-N-methylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[4-(4-fluoro-N-methylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one
PubChem CID170113719
Molecular FormulaC18H22ClFN4O
Molecular Weight364.85 g/mol
Exact Mass364.15
IUPAC Name4-chloro-2-[4-(4-fluoro-N-methylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one
SMILESCNc1cnn(C2CCC(N(C)c3ccc(F)cc3)CC2)c(=O)c1Cl
InChIInChI=1S/C18H22ClFN4O/c1-21-16-11-22-24(18(25)17(16)19)15-9-7-14(8-10-15)23(2)13-5-3-12(20)4-6-13/h3-6,11,14-15,21H,7-10H2,1-2H3
InChIKeyVPDRYTBPLMWMOO-UHFFFAOYSA-N
XLogP3.70
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(4-fluoro-N-methylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-[4-(4-fluoro-N-methylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one (CID 170113719) is 4-chloro-2-[4-(4-fluoro-N-methylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[4-(4-fluoro-N-methylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[4-(4-fluoro-N-methylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one is CNc1cnn(C2CCC(N(C)c3ccc(F)cc3)CC2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-2-[4-(4-fluoro-N-methylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one?
The InChIKey is VPDRYTBPLMWMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4O/c1-21-16-11-22-24(18(25)17(16)19)15-9-7-14(8-10-15)23(2)13-5-3-12(20)4-6-13/h3-6,11,14-15,21H,7-10H2,1-2H3.
What are the key properties of 4-chloro-2-[4-(4-fluoro-N-methylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one?
4-chloro-2-[4-(4-fluoro-N-methylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one has a molecular weight of 364.85 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(4-fluoro-N-methylanilino)cyclohexyl]-5-(methylamino)pyridazin-3-one is sourced from PubChem (CID 170113719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).