tert-butyl 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate

C17H25F2N3O2 — CID 118364320

IUPACtert-butyl 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate
SMILESCCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C17H25F2N3O2/c1-7-8-17(18,19)12-9-11-13(21-20-12)16(5,6)10-22(11)14(23)24-15(2,3)4/h9H,7-8,10H2,1-6H3
InChIKeyYVZJUPHVMYDZKC-UHFFFAOYSA-N
MW341.40 g/mol
LogP4.40
Rot. Bonds3

About tert-butyl 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate

tert-butyl 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate (PubChem CID 118364320) has the molecular formula C17H25F2N3O2 and a molecular weight of 341.40 g/mol. Its IUPAC name is tert-butyl 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate
PubChem CID118364320
Molecular FormulaC17H25F2N3O2
Molecular Weight341.40 g/mol
Exact Mass341.19
IUPAC Nametert-butyl 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate
SMILESCCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C17H25F2N3O2/c1-7-8-17(18,19)12-9-11-13(21-20-12)16(5,6)10-22(11)14(23)24-15(2,3)4/h9H,7-8,10H2,1-6H3
InChIKeyYVZJUPHVMYDZKC-UHFFFAOYSA-N
XLogP4.40
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl 3-chloro-7,7-dimethyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridazine-5-carboxylate
CID 86724013
Tert-butyl 3-(2,4,5-trifluorophenyl)-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-4-carboxylate
CID 59345299
tert-butyl 3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate
CID 70980738
tert-Butyl 2-(3-fluorophenyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118071101
tert-Butyl 2-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate
CID 118071165
3-(1,1-Difluorobutyl)-7,7-dimethyl-5,6-dihydropyrrolo[3,2-c]pyridazine
CID 118364274
2-chloro-1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone
CID 118364480
tert-butyl 1-phenyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 118561456
tert-butyl 1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 118570165
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate?
The IUPAC name of tert-butyl 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate (CID 118364320) is tert-butyl 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate is CCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate?
The InChIKey is YVZJUPHVMYDZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O2/c1-7-8-17(18,19)12-9-11-13(21-20-12)16(5,6)10-22(11)14(23)24-15(2,3)4/h9H,7-8,10H2,1-6H3.
What are the key properties of tert-butyl 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate?
tert-butyl 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate has a molecular weight of 341.40 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate is sourced from PubChem (CID 118364320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).