(6-bromo-1-methyl-4,5-dihydro-3H-pyrrolo[3,2-c]pyridazin-2-yl)-(6-chloropyrazolo[1,5-a]pyridin-2-yl)methanone

C15H13BrClN5O — CID 68801998

IUPAC(6-bromo-1-methyl-4,5-dihydro-3H-pyrrolo[3,2-c]pyridazin-2-yl)-(6-chloropyrazolo[1,5-a]pyridin-2-yl)methanone
SMILESCN1c2cc(Br)[nH]c2CCN1C(=O)c1cc2ccc(Cl)cn2n1
InChIInChI=1S/C15H13BrClN5O/c1-20-13-7-14(16)18-11(13)4-5-22(20)15(23)12-6-10-3-2-9(17)8-21(10)19-12/h2-3,6-8,18H,4-5H2,1H3
InChIKeyUBSHEXIIAIYYGB-UHFFFAOYSA-N
MW394.66 g/mol
LogP3.13
Rot. Bonds1

About (6-bromo-1-methyl-4,5-dihydro-3H-pyrrolo[3,2-c]pyridazin-2-yl)-(6-chloropyrazolo[1,5-a]pyridin-2-yl)methanone

(6-bromo-1-methyl-4,5-dihydro-3H-pyrrolo[3,2-c]pyridazin-2-yl)-(6-chloropyrazolo[1,5-a]pyridin-2-yl)methanone (PubChem CID 68801998) has the molecular formula C15H13BrClN5O and a molecular weight of 394.66 g/mol. Its IUPAC name is (6-bromo-1-methyl-4,5-dihydro-3H-pyrrolo[3,2-c]pyridazin-2-yl)-(6-chloropyrazolo[1,5-a]pyridin-2-yl)methanone.

Molecular Properties

Compound Name(6-bromo-1-methyl-4,5-dihydro-3H-pyrrolo[3,2-c]pyridazin-2-yl)-(6-chloropyrazolo[1,5-a]pyridin-2-yl)methanone
PubChem CID68801998
Molecular FormulaC15H13BrClN5O
Molecular Weight394.66 g/mol
Exact Mass393.00
IUPAC Name(6-bromo-1-methyl-4,5-dihydro-3H-pyrrolo[3,2-c]pyridazin-2-yl)-(6-chloropyrazolo[1,5-a]pyridin-2-yl)methanone
SMILESCN1c2cc(Br)[nH]c2CCN1C(=O)c1cc2ccc(Cl)cn2n1
InChIInChI=1S/C15H13BrClN5O/c1-20-13-7-14(16)18-11(13)4-5-22(20)15(23)12-6-10-3-2-9(17)8-21(10)19-12/h2-3,6-8,18H,4-5H2,1H3
InChIKeyUBSHEXIIAIYYGB-UHFFFAOYSA-N
XLogP3.13
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.66
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-1-methyl-4,5-dihydro-3H-pyrrolo[3,2-c]pyridazin-2-yl)-(6-chloropyrazolo[1,5-a]pyridin-2-yl)methanone?
The IUPAC name of (6-bromo-1-methyl-4,5-dihydro-3H-pyrrolo[3,2-c]pyridazin-2-yl)-(6-chloropyrazolo[1,5-a]pyridin-2-yl)methanone (CID 68801998) is (6-bromo-1-methyl-4,5-dihydro-3H-pyrrolo[3,2-c]pyridazin-2-yl)-(6-chloropyrazolo[1,5-a]pyridin-2-yl)methanone.
What is the SMILES notation for (6-bromo-1-methyl-4,5-dihydro-3H-pyrrolo[3,2-c]pyridazin-2-yl)-(6-chloropyrazolo[1,5-a]pyridin-2-yl)methanone?
The canonical SMILES for (6-bromo-1-methyl-4,5-dihydro-3H-pyrrolo[3,2-c]pyridazin-2-yl)-(6-chloropyrazolo[1,5-a]pyridin-2-yl)methanone is CN1c2cc(Br)[nH]c2CCN1C(=O)c1cc2ccc(Cl)cn2n1.
What is the InChIKey of (6-bromo-1-methyl-4,5-dihydro-3H-pyrrolo[3,2-c]pyridazin-2-yl)-(6-chloropyrazolo[1,5-a]pyridin-2-yl)methanone?
The InChIKey is UBSHEXIIAIYYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClN5O/c1-20-13-7-14(16)18-11(13)4-5-22(20)15(23)12-6-10-3-2-9(17)8-21(10)19-12/h2-3,6-8,18H,4-5H2,1H3.
What are the key properties of (6-bromo-1-methyl-4,5-dihydro-3H-pyrrolo[3,2-c]pyridazin-2-yl)-(6-chloropyrazolo[1,5-a]pyridin-2-yl)methanone?
(6-bromo-1-methyl-4,5-dihydro-3H-pyrrolo[3,2-c]pyridazin-2-yl)-(6-chloropyrazolo[1,5-a]pyridin-2-yl)methanone has a molecular weight of 394.66 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1-methyl-4,5-dihydro-3H-pyrrolo[3,2-c]pyridazin-2-yl)-(6-chloropyrazolo[1,5-a]pyridin-2-yl)methanone is sourced from PubChem (CID 68801998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).