2-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetic acid

C10H10BrF2N3O3 — CID 167855894

IUPAC2-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetic acid
SMILESO=C(O)Cn1ncc(N2CCC(F)(F)C2)c(Br)c1=O
InChIInChI=1S/C10H10BrF2N3O3/c11-8-6(15-2-1-10(12,13)5-15)3-14-16(9(8)19)4-7(17)18/h3H,1-2,4-5H2,(H,17,18)
InChIKeyMHYPJNYJIWRVCZ-UHFFFAOYSA-N
MW338.11 g/mol
LogP0.94
Rot. Bonds3

About 2-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetic acid

2-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetic acid (PubChem CID 167855894) has the molecular formula C10H10BrF2N3O3 and a molecular weight of 338.11 g/mol. Its IUPAC name is 2-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetic acid
PubChem CID167855894
Molecular FormulaC10H10BrF2N3O3
Molecular Weight338.11 g/mol
Exact Mass336.99
IUPAC Name2-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetic acid
SMILESO=C(O)Cn1ncc(N2CCC(F)(F)C2)c(Br)c1=O
InChIInChI=1S/C10H10BrF2N3O3/c11-8-6(15-2-1-10(12,13)5-15)3-14-16(9(8)19)4-7(17)18/h3H,1-2,4-5H2,(H,17,18)
InChIKeyMHYPJNYJIWRVCZ-UHFFFAOYSA-N
XLogP0.94
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.11
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetic acid?
The IUPAC name of 2-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetic acid (CID 167855894) is 2-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetic acid?
The canonical SMILES for 2-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetic acid is O=C(O)Cn1ncc(N2CCC(F)(F)C2)c(Br)c1=O.
What is the InChIKey of 2-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetic acid?
The InChIKey is MHYPJNYJIWRVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF2N3O3/c11-8-6(15-2-1-10(12,13)5-15)3-14-16(9(8)19)4-7(17)18/h3H,1-2,4-5H2,(H,17,18).
What are the key properties of 2-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetic acid?
2-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetic acid has a molecular weight of 338.11 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-6-oxopyridazin-1-yl]acetic acid is sourced from PubChem (CID 167855894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).