5-methoxy-2-methyl-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-3-one

C11H19N3O2 — CID 129034041

IUPAC5-methoxy-2-methyl-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-3-one
SMILESC=C(NCc1c(OC)[nH]n(C)c1=O)C(C)C
InChIInChI=1S/C11H19N3O2/c1-7(2)8(3)12-6-9-10(16-5)13-14(4)11(9)15/h7,12-13H,3,6H2,1-2,4-5H3
InChIKeyNFFQCXMUDFIHSC-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.98
Rot. Bonds5

About 5-methoxy-2-methyl-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-3-one

5-methoxy-2-methyl-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-3-one (PubChem CID 129034041) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 5-methoxy-2-methyl-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methoxy-2-methyl-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-3-one
PubChem CID129034041
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name5-methoxy-2-methyl-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-3-one
SMILESC=C(NCc1c(OC)[nH]n(C)c1=O)C(C)C
InChIInChI=1S/C11H19N3O2/c1-7(2)8(3)12-6-9-10(16-5)13-14(4)11(9)15/h7,12-13H,3,6H2,1-2,4-5H3
InChIKeyNFFQCXMUDFIHSC-UHFFFAOYSA-N
XLogP0.98
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methyl-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-3-one?
The IUPAC name of 5-methoxy-2-methyl-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-3-one (CID 129034041) is 5-methoxy-2-methyl-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-methoxy-2-methyl-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-methoxy-2-methyl-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-3-one is C=C(NCc1c(OC)[nH]n(C)c1=O)C(C)C.
What is the InChIKey of 5-methoxy-2-methyl-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-3-one?
The InChIKey is NFFQCXMUDFIHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-7(2)8(3)12-6-9-10(16-5)13-14(4)11(9)15/h7,12-13H,3,6H2,1-2,4-5H3.
What are the key properties of 5-methoxy-2-methyl-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-3-one?
5-methoxy-2-methyl-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-3-one has a molecular weight of 225.29 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 129034041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).