5-butan-2-yl-4-fluoro-1,2-dihydropyrazol-3-one

C7H11FN2O — CID 15446607

IUPAC5-butan-2-yl-4-fluoro-1,2-dihydropyrazol-3-one
SMILESCCC(C)c1[nH][nH]c(=O)c1F
InChIInChI=1S/C7H11FN2O/c1-3-4(2)6-5(8)7(11)10-9-6/h4H,3H2,1-2H3,(H2,9,10,11)
InChIKeyIXIBIDWFYILUDW-UHFFFAOYSA-N
MW158.18 g/mol
LogP1.36
Rot. Bonds2

About 5-butan-2-yl-4-fluoro-1,2-dihydropyrazol-3-one

5-butan-2-yl-4-fluoro-1,2-dihydropyrazol-3-one (PubChem CID 15446607) has the molecular formula C7H11FN2O and a molecular weight of 158.18 g/mol. Its IUPAC name is 5-butan-2-yl-4-fluoro-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-butan-2-yl-4-fluoro-1,2-dihydropyrazol-3-one
PubChem CID15446607
Molecular FormulaC7H11FN2O
Molecular Weight158.18 g/mol
Exact Mass158.09
IUPAC Name5-butan-2-yl-4-fluoro-1,2-dihydropyrazol-3-one
SMILESCCC(C)c1[nH][nH]c(=O)c1F
InChIInChI=1S/C7H11FN2O/c1-3-4(2)6-5(8)7(11)10-9-6/h4H,3H2,1-2H3,(H2,9,10,11)
InChIKeyIXIBIDWFYILUDW-UHFFFAOYSA-N
XLogP1.36
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-4-fluoro-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-butan-2-yl-4-fluoro-1,2-dihydropyrazol-3-one (CID 15446607) is 5-butan-2-yl-4-fluoro-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-butan-2-yl-4-fluoro-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-butan-2-yl-4-fluoro-1,2-dihydropyrazol-3-one is CCC(C)c1[nH][nH]c(=O)c1F.
What is the InChIKey of 5-butan-2-yl-4-fluoro-1,2-dihydropyrazol-3-one?
The InChIKey is IXIBIDWFYILUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FN2O/c1-3-4(2)6-5(8)7(11)10-9-6/h4H,3H2,1-2H3,(H2,9,10,11).
What are the key properties of 5-butan-2-yl-4-fluoro-1,2-dihydropyrazol-3-one?
5-butan-2-yl-4-fluoro-1,2-dihydropyrazol-3-one has a molecular weight of 158.18 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-4-fluoro-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 15446607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).