3-(1,1-difluorobutyl)-7,7-dimethyl-5,6-dihydropyrrolo[3,2-c]pyridazine

C12H17F2N3 — CID 118364274

IUPAC3-(1,1-difluorobutyl)-7,7-dimethyl-5,6-dihydropyrrolo[3,2-c]pyridazine
SMILESCCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2
InChIInChI=1S/C12H17F2N3/c1-4-5-12(13,14)9-6-8-10(17-16-9)11(2,3)7-15-8/h6,15H,4-5,7H2,1-3H3
InChIKeyMNSHWKOMIPGNLE-UHFFFAOYSA-N
MW241.28 g/mol
LogP3.07
Rot. Bonds3

About 3-(1,1-difluorobutyl)-7,7-dimethyl-5,6-dihydropyrrolo[3,2-c]pyridazine

3-(1,1-difluorobutyl)-7,7-dimethyl-5,6-dihydropyrrolo[3,2-c]pyridazine (PubChem CID 118364274) has the molecular formula C12H17F2N3 and a molecular weight of 241.28 g/mol. Its IUPAC name is 3-(1,1-difluorobutyl)-7,7-dimethyl-5,6-dihydropyrrolo[3,2-c]pyridazine.

Molecular Properties

Compound Name3-(1,1-difluorobutyl)-7,7-dimethyl-5,6-dihydropyrrolo[3,2-c]pyridazine
PubChem CID118364274
Molecular FormulaC12H17F2N3
Molecular Weight241.28 g/mol
Exact Mass241.14
IUPAC Name3-(1,1-difluorobutyl)-7,7-dimethyl-5,6-dihydropyrrolo[3,2-c]pyridazine
SMILESCCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2
InChIInChI=1S/C12H17F2N3/c1-4-5-12(13,14)9-6-8-10(17-16-9)11(2,3)7-15-8/h6,15H,4-5,7H2,1-3H3
InChIKeyMNSHWKOMIPGNLE-UHFFFAOYSA-N
XLogP3.07
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Chloro-7,7-dimethyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridazine
CID 86724014
3-[(2,4-Difluorophenyl)methyl]-7,7-dimethyl-5,6-dihydropyrrolo[3,2-c]pyridazine
CID 70980229
3-[(4-Fluorophenyl)methyl]-6,7-dihydro-7,7-dimethyl-5H-pyrrolo[3,2-c]pyridazine
CID 90102795
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
3,3-Dimethyl-5-(trifluoromethyl)-1,2-dihydropyrrolo[3,2-b]pyridine
CID 137442790
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
3-[(4-fluorophenyl)methyl]-5,7,7-trimethyl-6H-pyrrolo[3,2-c]pyridazine
CID 155197279
(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine
CID 156863445
2-Methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine
CID 156863515
(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine
CID 166034897

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluorobutyl)-7,7-dimethyl-5,6-dihydropyrrolo[3,2-c]pyridazine?
The IUPAC name of 3-(1,1-difluorobutyl)-7,7-dimethyl-5,6-dihydropyrrolo[3,2-c]pyridazine (CID 118364274) is 3-(1,1-difluorobutyl)-7,7-dimethyl-5,6-dihydropyrrolo[3,2-c]pyridazine.
What is the SMILES notation for 3-(1,1-difluorobutyl)-7,7-dimethyl-5,6-dihydropyrrolo[3,2-c]pyridazine?
The canonical SMILES for 3-(1,1-difluorobutyl)-7,7-dimethyl-5,6-dihydropyrrolo[3,2-c]pyridazine is CCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2.
What is the InChIKey of 3-(1,1-difluorobutyl)-7,7-dimethyl-5,6-dihydropyrrolo[3,2-c]pyridazine?
The InChIKey is MNSHWKOMIPGNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3/c1-4-5-12(13,14)9-6-8-10(17-16-9)11(2,3)7-15-8/h6,15H,4-5,7H2,1-3H3.
What are the key properties of 3-(1,1-difluorobutyl)-7,7-dimethyl-5,6-dihydropyrrolo[3,2-c]pyridazine?
3-(1,1-difluorobutyl)-7,7-dimethyl-5,6-dihydropyrrolo[3,2-c]pyridazine has a molecular weight of 241.28 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluorobutyl)-7,7-dimethyl-5,6-dihydropyrrolo[3,2-c]pyridazine is sourced from PubChem (CID 118364274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).