4-tert-butyl-6-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid

C13H16N2O2 — CID 175591443

IUPAC4-tert-butyl-6-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid
SMILESCc1cc2c(C(C)(C)C)c(C(=O)O)cnn2c1
InChIInChI=1S/C13H16N2O2/c1-8-5-10-11(13(2,3)4)9(12(16)17)6-14-15(10)7-8/h5-7H,1-4H3,(H,16,17)
InChIKeySATCVCPGUXRSML-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.64
Rot. Bonds1

About 4-tert-butyl-6-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid

4-tert-butyl-6-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid (PubChem CID 175591443) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-tert-butyl-6-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-6-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid
PubChem CID175591443
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name4-tert-butyl-6-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid
SMILESCc1cc2c(C(C)(C)C)c(C(=O)O)cnn2c1
InChIInChI=1S/C13H16N2O2/c1-8-5-10-11(13(2,3)4)9(12(16)17)6-14-15(10)7-8/h5-7H,1-4H3,(H,16,17)
InChIKeySATCVCPGUXRSML-UHFFFAOYSA-N
XLogP2.64
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid?
The IUPAC name of 4-tert-butyl-6-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid (CID 175591443) is 4-tert-butyl-6-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-6-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid?
The canonical SMILES for 4-tert-butyl-6-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid is Cc1cc2c(C(C)(C)C)c(C(=O)O)cnn2c1.
What is the InChIKey of 4-tert-butyl-6-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid?
The InChIKey is SATCVCPGUXRSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-8-5-10-11(13(2,3)4)9(12(16)17)6-14-15(10)7-8/h5-7H,1-4H3,(H,16,17).
What are the key properties of 4-tert-butyl-6-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid?
4-tert-butyl-6-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid is sourced from PubChem (CID 175591443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).