3-[2-(methoxymethoxy)-6-methyl-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazine

C16H14F3N3O2 — CID 177370353

IUPAC3-[2-(methoxymethoxy)-6-methyl-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazine
SMILESCOCOc1cc(C(F)(F)F)cc(C)c1-c1cc2cc[nH]c2nn1
InChIInChI=1S/C16H14F3N3O2/c1-9-5-11(16(17,18)19)7-13(24-8-23-2)14(9)12-6-10-3-4-20-15(10)22-21-12/h3-7H,8H2,1-2H3,(H,20,22)
InChIKeyYEVQECKWJAVHJZ-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.93
Rot. Bonds4

About 3-[2-(methoxymethoxy)-6-methyl-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazine

3-[2-(methoxymethoxy)-6-methyl-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazine (PubChem CID 177370353) has the molecular formula C16H14F3N3O2 and a molecular weight of 337.30 g/mol. Its IUPAC name is 3-[2-(methoxymethoxy)-6-methyl-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazine.

Molecular Properties

Compound Name3-[2-(methoxymethoxy)-6-methyl-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazine
PubChem CID177370353
Molecular FormulaC16H14F3N3O2
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Name3-[2-(methoxymethoxy)-6-methyl-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazine
SMILESCOCOc1cc(C(F)(F)F)cc(C)c1-c1cc2cc[nH]c2nn1
InChIInChI=1S/C16H14F3N3O2/c1-9-5-11(16(17,18)19)7-13(24-8-23-2)14(9)12-6-10-3-4-20-15(10)22-21-12/h3-7H,8H2,1-2H3,(H,20,22)
InChIKeyYEVQECKWJAVHJZ-UHFFFAOYSA-N
XLogP3.93
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(methoxymethoxy)-6-methyl-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazine?
The IUPAC name of 3-[2-(methoxymethoxy)-6-methyl-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazine (CID 177370353) is 3-[2-(methoxymethoxy)-6-methyl-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazine.
What is the SMILES notation for 3-[2-(methoxymethoxy)-6-methyl-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazine?
The canonical SMILES for 3-[2-(methoxymethoxy)-6-methyl-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazine is COCOc1cc(C(F)(F)F)cc(C)c1-c1cc2cc[nH]c2nn1.
What is the InChIKey of 3-[2-(methoxymethoxy)-6-methyl-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazine?
The InChIKey is YEVQECKWJAVHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2/c1-9-5-11(16(17,18)19)7-13(24-8-23-2)14(9)12-6-10-3-4-20-15(10)22-21-12/h3-7H,8H2,1-2H3,(H,20,22).
What are the key properties of 3-[2-(methoxymethoxy)-6-methyl-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazine?
3-[2-(methoxymethoxy)-6-methyl-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazine has a molecular weight of 337.30 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methoxymethoxy)-6-methyl-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazine is sourced from PubChem (CID 177370353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).