4-chloro-5-[(1-methoxycyclobutyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C16H16ClF3N4O2 — CID 133460033

IUPAC4-chloro-5-[(1-methoxycyclobutyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCOC1(CNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CCC1
InChIInChI=1S/C16H16ClF3N4O2/c1-26-15(5-2-6-15)9-22-11-8-23-24(14(25)13(11)17)12-4-3-10(7-21-12)16(18,19)20/h3-4,7-8,22H,2,5-6,9H2,1H3
InChIKeyUPEYWTGKVMWVGJ-UHFFFAOYSA-N
MW388.78 g/mol
LogP3.28
Rot. Bonds5

About 4-chloro-5-[(1-methoxycyclobutyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[(1-methoxycyclobutyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 133460033) has the molecular formula C16H16ClF3N4O2 and a molecular weight of 388.78 g/mol. Its IUPAC name is 4-chloro-5-[(1-methoxycyclobutyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(1-methoxycyclobutyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID133460033
Molecular FormulaC16H16ClF3N4O2
Molecular Weight388.78 g/mol
Exact Mass388.09
IUPAC Name4-chloro-5-[(1-methoxycyclobutyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCOC1(CNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CCC1
InChIInChI=1S/C16H16ClF3N4O2/c1-26-15(5-2-6-15)9-22-11-8-23-24(14(25)13(11)17)12-4-3-10(7-21-12)16(18,19)20/h3-4,7-8,22H,2,5-6,9H2,1H3
InChIKeyUPEYWTGKVMWVGJ-UHFFFAOYSA-N
XLogP3.28
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.78
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(1-methoxycyclobutyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(1-methoxycyclobutyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 133460033) is 4-chloro-5-[(1-methoxycyclobutyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(1-methoxycyclobutyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(1-methoxycyclobutyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is COC1(CNc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CCC1.
What is the InChIKey of 4-chloro-5-[(1-methoxycyclobutyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is UPEYWTGKVMWVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O2/c1-26-15(5-2-6-15)9-22-11-8-23-24(14(25)13(11)17)12-4-3-10(7-21-12)16(18,19)20/h3-4,7-8,22H,2,5-6,9H2,1H3.
What are the key properties of 4-chloro-5-[(1-methoxycyclobutyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[(1-methoxycyclobutyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 388.78 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(1-methoxycyclobutyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 133460033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).