1-tert-butyl-5-chloro-4-[[6-(5-fluoropentyl)-3-pyridinyl]methoxy]-6-methylidenepyridazine

C20H27ClFN3O — CID 139564380

IUPAC1-tert-butyl-5-chloro-4-[[6-(5-fluoropentyl)-3-pyridinyl]methoxy]-6-methylidenepyridazine
SMILESC=C1C(Cl)=C(OCc2ccc(CCCCCF)nc2)C=NN1C(C)(C)C
InChIInChI=1S/C20H27ClFN3O/c1-15-19(21)18(13-24-25(15)20(2,3)4)26-14-16-9-10-17(23-12-16)8-6-5-7-11-22/h9-10,12-13H,1,5-8,11,14H2,2-4H3
InChIKeyDVIWFGHJOFDCCI-UHFFFAOYSA-N
MW379.91 g/mol
LogP5.34
Rot. Bonds8

About 1-tert-butyl-5-chloro-4-[[6-(5-fluoropentyl)-3-pyridinyl]methoxy]-6-methylidenepyridazine

1-tert-butyl-5-chloro-4-[[6-(5-fluoropentyl)-3-pyridinyl]methoxy]-6-methylidenepyridazine (PubChem CID 139564380) has the molecular formula C20H27ClFN3O and a molecular weight of 379.91 g/mol. Its IUPAC name is 1-tert-butyl-5-chloro-4-[[6-(5-fluoropentyl)-3-pyridinyl]methoxy]-6-methylidenepyridazine.

Molecular Properties

Compound Name1-tert-butyl-5-chloro-4-[[6-(5-fluoropentyl)-3-pyridinyl]methoxy]-6-methylidenepyridazine
PubChem CID139564380
Molecular FormulaC20H27ClFN3O
Molecular Weight379.91 g/mol
Exact Mass379.18
IUPAC Name1-tert-butyl-5-chloro-4-[[6-(5-fluoropentyl)-3-pyridinyl]methoxy]-6-methylidenepyridazine
SMILESC=C1C(Cl)=C(OCc2ccc(CCCCCF)nc2)C=NN1C(C)(C)C
InChIInChI=1S/C20H27ClFN3O/c1-15-19(21)18(13-24-25(15)20(2,3)4)26-14-16-9-10-17(23-12-16)8-6-5-7-11-22/h9-10,12-13H,1,5-8,11,14H2,2-4H3
InChIKeyDVIWFGHJOFDCCI-UHFFFAOYSA-N
XLogP5.34
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.91
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]pyridazin-3-one
CID 90038250
2-tert-butyl-4-chloro-5-[[4-[2-(3-fluoropropoxy)ethoxymethyl]phenyl]methoxy]pyridazin-3-one
CID 90062690
4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-propan-2-yl-3H-pyridazin-3-ol
CID 146619261
[5-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-2-pyridinyl]methanamine
CID 156732410
N-ethyl-6-(5-ethyl-2-pyridinyl)-2,2-dimethylhexan-3-amine
CID 79738785
5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine
CID 158949131
[5-(ethylperoxymethyl)-2-pyridinyl]methanamine
CID 88912711
4-(5-ethyl-2-pyridinyl)butan-1-ol
CID 79737697
tripotassium;2-tert-butyl-4-chloro-5-[[4-(4-fluorobutyl)phenyl]methoxy]pyridazin-3-one;4-[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]butyl 4-methylbenzenesulfonate;hydride;potassiopotassium;fluoride
CID 158630460
5-[2-(4-ethoxyphenyl)ethyl]-2-pentylpyridine
CID 54545830
2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]pyridazin-3-one;2-tert-butyl-4-chloro-5-[(4-pentylphenyl)methoxy]pyridazin-3-one;2-tert-butyl-4-chloro-5-[[4-(propoxymethyl)phenyl]methoxy]pyridazin-3-one;methane
CID 159544953
2-chloro-5-(10,10,10-trifluorodecyl)pyridine
CID 152535807

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-chloro-4-[[6-(5-fluoropentyl)-3-pyridinyl]methoxy]-6-methylidenepyridazine?
The IUPAC name of 1-tert-butyl-5-chloro-4-[[6-(5-fluoropentyl)-3-pyridinyl]methoxy]-6-methylidenepyridazine (CID 139564380) is 1-tert-butyl-5-chloro-4-[[6-(5-fluoropentyl)-3-pyridinyl]methoxy]-6-methylidenepyridazine.
What is the SMILES notation for 1-tert-butyl-5-chloro-4-[[6-(5-fluoropentyl)-3-pyridinyl]methoxy]-6-methylidenepyridazine?
The canonical SMILES for 1-tert-butyl-5-chloro-4-[[6-(5-fluoropentyl)-3-pyridinyl]methoxy]-6-methylidenepyridazine is C=C1C(Cl)=C(OCc2ccc(CCCCCF)nc2)C=NN1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-chloro-4-[[6-(5-fluoropentyl)-3-pyridinyl]methoxy]-6-methylidenepyridazine?
The InChIKey is DVIWFGHJOFDCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFN3O/c1-15-19(21)18(13-24-25(15)20(2,3)4)26-14-16-9-10-17(23-12-16)8-6-5-7-11-22/h9-10,12-13H,1,5-8,11,14H2,2-4H3.
What are the key properties of 1-tert-butyl-5-chloro-4-[[6-(5-fluoropentyl)-3-pyridinyl]methoxy]-6-methylidenepyridazine?
1-tert-butyl-5-chloro-4-[[6-(5-fluoropentyl)-3-pyridinyl]methoxy]-6-methylidenepyridazine has a molecular weight of 379.91 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-chloro-4-[[6-(5-fluoropentyl)-3-pyridinyl]methoxy]-6-methylidenepyridazine is sourced from PubChem (CID 139564380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).