pyrrolo[1,2-b]pyridazine-6-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

C20H17F3N6O — CID 177049802

IUPACpyrrolo[1,2-b]pyridazine-6-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESFC(F)(F)c1cc(-c2cc3n(n2)CCC3)ccn1.NC(=O)c1cc2cccnn2c1
InChIInChI=1S/C12H10F3N3.C8H7N3O/c13-12(14,15)11-6-8(3-4-16-11)10-7-9-2-1-5-18(9)17-10;9-8(12)6-4-7-2-1-3-10-11(7)5-6/h3-4,6-7H,1-2,5H2;1-5H,(H2,9,12)
InChIKeyUCERKADMZUJPIO-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.34
Rot. Bonds2

About pyrrolo[1,2-b]pyridazine-6-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

pyrrolo[1,2-b]pyridazine-6-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (PubChem CID 177049802) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is pyrrolo[1,2-b]pyridazine-6-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.

Molecular Properties

Compound Namepyrrolo[1,2-b]pyridazine-6-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
PubChem CID177049802
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Namepyrrolo[1,2-b]pyridazine-6-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESFC(F)(F)c1cc(-c2cc3n(n2)CCC3)ccn1.NC(=O)c1cc2cccnn2c1
InChIInChI=1S/C12H10F3N3.C8H7N3O/c13-12(14,15)11-6-8(3-4-16-11)10-7-9-2-1-5-18(9)17-10;9-8(12)6-4-7-2-1-3-10-11(7)5-6/h3-4,6-7H,1-2,5H2;1-5H,(H2,9,12)
InChIKeyUCERKADMZUJPIO-UHFFFAOYSA-N
XLogP3.34
TPSA91.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyrrolo[1,2-b]pyridazine-6-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The IUPAC name of pyrrolo[1,2-b]pyridazine-6-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (CID 177049802) is pyrrolo[1,2-b]pyridazine-6-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.
What is the SMILES notation for pyrrolo[1,2-b]pyridazine-6-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The canonical SMILES for pyrrolo[1,2-b]pyridazine-6-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is FC(F)(F)c1cc(-c2cc3n(n2)CCC3)ccn1.NC(=O)c1cc2cccnn2c1.
What is the InChIKey of pyrrolo[1,2-b]pyridazine-6-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The InChIKey is UCERKADMZUJPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3.C8H7N3O/c13-12(14,15)11-6-8(3-4-16-11)10-7-9-2-1-5-18(9)17-10;9-8(12)6-4-7-2-1-3-10-11(7)5-6/h3-4,6-7H,1-2,5H2;1-5H,(H2,9,12).
What are the key properties of pyrrolo[1,2-b]pyridazine-6-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
pyrrolo[1,2-b]pyridazine-6-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole has a molecular weight of 414.39 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolo[1,2-b]pyridazine-6-carboxamide;2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is sourced from PubChem (CID 177049802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).