4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-5-fluoro-2-methyl-1H-pyrazol-3-one

C11H18FN3O — CID 129034031

IUPAC4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-5-fluoro-2-methyl-1H-pyrazol-3-one
SMILESC=C(NCc1c(F)[nH]n(C)c1=O)C(C)(C)C
InChIInChI=1S/C11H18FN3O/c1-7(11(2,3)4)13-6-8-9(12)14-15(5)10(8)16/h13-14H,1,6H2,2-5H3
InChIKeyJLROFOURURASDT-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.50
Rot. Bonds3

About 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-5-fluoro-2-methyl-1H-pyrazol-3-one

4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-5-fluoro-2-methyl-1H-pyrazol-3-one (PubChem CID 129034031) has the molecular formula C11H18FN3O and a molecular weight of 227.28 g/mol. Its IUPAC name is 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-5-fluoro-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-5-fluoro-2-methyl-1H-pyrazol-3-one
PubChem CID129034031
Molecular FormulaC11H18FN3O
Molecular Weight227.28 g/mol
Exact Mass227.14
IUPAC Name4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-5-fluoro-2-methyl-1H-pyrazol-3-one
SMILESC=C(NCc1c(F)[nH]n(C)c1=O)C(C)(C)C
InChIInChI=1S/C11H18FN3O/c1-7(11(2,3)4)13-6-8-9(12)14-15(5)10(8)16/h13-14H,1,6H2,2-5H3
InChIKeyJLROFOURURASDT-UHFFFAOYSA-N
XLogP1.50
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-5-fluoro-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-5-fluoro-2-methyl-1H-pyrazol-3-one (CID 129034031) is 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-5-fluoro-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-5-fluoro-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-5-fluoro-2-methyl-1H-pyrazol-3-one is C=C(NCc1c(F)[nH]n(C)c1=O)C(C)(C)C.
What is the InChIKey of 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-5-fluoro-2-methyl-1H-pyrazol-3-one?
The InChIKey is JLROFOURURASDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FN3O/c1-7(11(2,3)4)13-6-8-9(12)14-15(5)10(8)16/h13-14H,1,6H2,2-5H3.
What are the key properties of 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-5-fluoro-2-methyl-1H-pyrazol-3-one?
4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-5-fluoro-2-methyl-1H-pyrazol-3-one has a molecular weight of 227.28 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-5-fluoro-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 129034031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).