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

C12H21N3O2 — CID 129034000

IUPAC2-ethyl-3-methoxy-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-5-one
SMILESC=C(NCc1c(OC)n(CC)[nH]c1=O)C(C)C
InChIInChI=1S/C12H21N3O2/c1-6-15-12(17-5)10(11(16)14-15)7-13-9(4)8(2)3/h8,13H,4,6-7H2,1-3,5H3,(H,14,16)
InChIKeyKTLDOOJDXCKZRR-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.46
Rot. Bonds6

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

2-ethyl-3-methoxy-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-5-one (PubChem CID 129034000) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-ethyl-3-methoxy-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-ethyl-3-methoxy-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-5-one
PubChem CID129034000
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-ethyl-3-methoxy-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-5-one
SMILESC=C(NCc1c(OC)n(CC)[nH]c1=O)C(C)C
InChIInChI=1S/C12H21N3O2/c1-6-15-12(17-5)10(11(16)14-15)7-13-9(4)8(2)3/h8,13H,4,6-7H2,1-3,5H3,(H,14,16)
InChIKeyKTLDOOJDXCKZRR-UHFFFAOYSA-N
XLogP1.46
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methoxy-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-5-one?
The IUPAC name of 2-ethyl-3-methoxy-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-5-one (CID 129034000) is 2-ethyl-3-methoxy-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-5-one.
What is the SMILES notation for 2-ethyl-3-methoxy-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-5-one?
The canonical SMILES for 2-ethyl-3-methoxy-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-5-one is C=C(NCc1c(OC)n(CC)[nH]c1=O)C(C)C.
What is the InChIKey of 2-ethyl-3-methoxy-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-5-one?
The InChIKey is KTLDOOJDXCKZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-6-15-12(17-5)10(11(16)14-15)7-13-9(4)8(2)3/h8,13H,4,6-7H2,1-3,5H3,(H,14,16).
What are the key properties of 2-ethyl-3-methoxy-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-5-one?
2-ethyl-3-methoxy-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-5-one has a molecular weight of 239.32 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methoxy-4-[(3-methylbut-1-en-2-ylamino)methyl]-1H-pyrazol-5-one is sourced from PubChem (CID 129034000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).