2-[3-(difluoromethyl)-1-(6-methylpyridazin-3-yl)pyrazol-5-yl]sulfanylacetic acid

C11H10F2N4O2S — CID 62891921

IUPAC2-[3-(difluoromethyl)-1-(6-methylpyridazin-3-yl)pyrazol-5-yl]sulfanylacetic acid
SMILESCc1ccc(-n2nc(C(F)F)cc2SCC(=O)O)nn1
InChIInChI=1S/C11H10F2N4O2S/c1-6-2-3-8(15-14-6)17-9(20-5-10(18)19)4-7(16-17)11(12)13/h2-4,11H,5H2,1H3,(H,18,19)
InChIKeyRLHNXNKUAYDJLG-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.09
Rot. Bonds5

About 2-[3-(difluoromethyl)-1-(6-methylpyridazin-3-yl)pyrazol-5-yl]sulfanylacetic acid

2-[3-(difluoromethyl)-1-(6-methylpyridazin-3-yl)pyrazol-5-yl]sulfanylacetic acid (PubChem CID 62891921) has the molecular formula C11H10F2N4O2S and a molecular weight of 300.29 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1-(6-methylpyridazin-3-yl)pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-1-(6-methylpyridazin-3-yl)pyrazol-5-yl]sulfanylacetic acid
PubChem CID62891921
Molecular FormulaC11H10F2N4O2S
Molecular Weight300.29 g/mol
Exact Mass300.05
IUPAC Name2-[3-(difluoromethyl)-1-(6-methylpyridazin-3-yl)pyrazol-5-yl]sulfanylacetic acid
SMILESCc1ccc(-n2nc(C(F)F)cc2SCC(=O)O)nn1
InChIInChI=1S/C11H10F2N4O2S/c1-6-2-3-8(15-14-6)17-9(20-5-10(18)19)4-7(16-17)11(12)13/h2-4,11H,5H2,1H3,(H,18,19)
InChIKeyRLHNXNKUAYDJLG-UHFFFAOYSA-N
XLogP2.09
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1-(6-methylpyridazin-3-yl)pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-(difluoromethyl)-1-(6-methylpyridazin-3-yl)pyrazol-5-yl]sulfanylacetic acid (CID 62891921) is 2-[3-(difluoromethyl)-1-(6-methylpyridazin-3-yl)pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(difluoromethyl)-1-(6-methylpyridazin-3-yl)pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(difluoromethyl)-1-(6-methylpyridazin-3-yl)pyrazol-5-yl]sulfanylacetic acid is Cc1ccc(-n2nc(C(F)F)cc2SCC(=O)O)nn1.
What is the InChIKey of 2-[3-(difluoromethyl)-1-(6-methylpyridazin-3-yl)pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is RLHNXNKUAYDJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O2S/c1-6-2-3-8(15-14-6)17-9(20-5-10(18)19)4-7(16-17)11(12)13/h2-4,11H,5H2,1H3,(H,18,19).
What are the key properties of 2-[3-(difluoromethyl)-1-(6-methylpyridazin-3-yl)pyrazol-5-yl]sulfanylacetic acid?
2-[3-(difluoromethyl)-1-(6-methylpyridazin-3-yl)pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 300.29 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-1-(6-methylpyridazin-3-yl)pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 62891921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).