3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylic acid

C13H17F2N3O2 — CID 141403118

IUPAC3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylic acid
SMILESCCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)O
InChIInChI=1S/C13H17F2N3O2/c1-4-5-13(14,15)9-6-8-10(17-16-9)12(2,3)7-18(8)11(19)20/h6H,4-5,7H2,1-3H3,(H,19,20)
InChIKeyHZSFZLZKOIWMNM-UHFFFAOYSA-N
MW285.29 g/mol
LogP3.14
Rot. Bonds3

About 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylic acid

3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylic acid (PubChem CID 141403118) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylic acid.

Molecular Properties

Compound Name3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylic acid
PubChem CID141403118
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Name3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylic acid
SMILESCCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)O
InChIInChI=1S/C13H17F2N3O2/c1-4-5-13(14,15)9-6-8-10(17-16-9)12(2,3)7-18(8)11(19)20/h6H,4-5,7H2,1-3H3,(H,19,20)
InChIKeyHZSFZLZKOIWMNM-UHFFFAOYSA-N
XLogP3.14
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylic acid?
The IUPAC name of 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylic acid (CID 141403118) is 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylic acid.
What is the SMILES notation for 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylic acid?
The canonical SMILES for 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylic acid is CCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)O.
What is the InChIKey of 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylic acid?
The InChIKey is HZSFZLZKOIWMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-4-5-13(14,15)9-6-8-10(17-16-9)12(2,3)7-18(8)11(19)20/h6H,4-5,7H2,1-3H3,(H,19,20).
What are the key properties of 3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylic acid?
3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylic acid has a molecular weight of 285.29 g/mol, XLogP of 3.14, 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-6H-pyrrolo[3,2-c]pyridazine-5-carboxylic acid is sourced from PubChem (CID 141403118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).