2-chloro-1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone

C17H16ClF2N3O — CID 90102376

IUPAC2-chloro-1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone
SMILESCC1(C)CN(C(=O)CCl)c2cc(Cc3ccc(F)cc3F)nnc21
InChIInChI=1S/C17H16ClF2N3O/c1-17(2)9-23(15(24)8-18)14-7-12(21-22-16(14)17)5-10-3-4-11(19)6-13(10)20/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyHDTBSRVFZIFOIZ-UHFFFAOYSA-N
MW351.78 g/mol
LogP3.21
Rot. Bonds3

About 2-chloro-1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone

2-chloro-1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone (PubChem CID 90102376) has the molecular formula C17H16ClF2N3O and a molecular weight of 351.78 g/mol. Its IUPAC name is 2-chloro-1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone
PubChem CID90102376
Molecular FormulaC17H16ClF2N3O
Molecular Weight351.78 g/mol
Exact Mass351.09
IUPAC Name2-chloro-1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone
SMILESCC1(C)CN(C(=O)CCl)c2cc(Cc3ccc(F)cc3F)nnc21
InChIInChI=1S/C17H16ClF2N3O/c1-17(2)9-23(15(24)8-18)14-7-12(21-22-16(14)17)5-10-3-4-11(19)6-13(10)20/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyHDTBSRVFZIFOIZ-UHFFFAOYSA-N
XLogP3.21
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.78
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone?
The IUPAC name of 2-chloro-1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone (CID 90102376) is 2-chloro-1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone?
The canonical SMILES for 2-chloro-1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone is CC1(C)CN(C(=O)CCl)c2cc(Cc3ccc(F)cc3F)nnc21.
What is the InChIKey of 2-chloro-1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone?
The InChIKey is HDTBSRVFZIFOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2N3O/c1-17(2)9-23(15(24)8-18)14-7-12(21-22-16(14)17)5-10-3-4-11(19)6-13(10)20/h3-4,6-7H,5,8-9H2,1-2H3.
What are the key properties of 2-chloro-1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone?
2-chloro-1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone has a molecular weight of 351.78 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone is sourced from PubChem (CID 90102376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).