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

C14H18ClF2N3O — CID 118364480

IUPAC2-chloro-1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone
SMILESCCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)CCl
InChIInChI=1S/C14H18ClF2N3O/c1-4-5-14(16,17)10-6-9-12(19-18-10)13(2,3)8-20(9)11(21)7-15/h6H,4-5,7-8H2,1-3H3
InChIKeyDTWARGNDYKZTLG-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.23
Rot. Bonds4

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

2-chloro-1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone (PubChem CID 118364480) has the molecular formula C14H18ClF2N3O and a molecular weight of 317.77 g/mol. Its IUPAC name is 2-chloro-1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone
PubChem CID118364480
Molecular FormulaC14H18ClF2N3O
Molecular Weight317.77 g/mol
Exact Mass317.11
IUPAC Name2-chloro-1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone
SMILESCCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)CCl
InChIInChI=1S/C14H18ClF2N3O/c1-4-5-14(16,17)10-6-9-12(19-18-10)13(2,3)8-20(9)11(21)7-15/h6H,4-5,7-8H2,1-3H3
InChIKeyDTWARGNDYKZTLG-UHFFFAOYSA-N
XLogP3.23
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone
CID 90102376
2-chloro-1-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone
CID 118364277
tert-butyl 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate
CID 118364320
1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 129014717
3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylic acid
CID 141403118
1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-(3-methylpiperazin-1-yl)ethanone
CID 146428171
2-chloro-1-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone;hydrochloride
CID 141537213

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone?
The IUPAC name of 2-chloro-1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone (CID 118364480) is 2-chloro-1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone?
The canonical SMILES for 2-chloro-1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone is CCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)CCl.
What is the InChIKey of 2-chloro-1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone?
The InChIKey is DTWARGNDYKZTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF2N3O/c1-4-5-14(16,17)10-6-9-12(19-18-10)13(2,3)8-20(9)11(21)7-15/h6H,4-5,7-8H2,1-3H3.
What are the key properties of 2-chloro-1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone?
2-chloro-1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone has a molecular weight of 317.77 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone is sourced from PubChem (CID 118364480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).