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

C14H25N3O2 — CID 129034029

IUPAC4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-(2-methoxyethyl)-3-methyl-1H-pyrazol-5-one
SMILESC=C(NCc1c(C)n(CCOC)[nH]c1=O)C(C)(C)C
InChIInChI=1S/C14H25N3O2/c1-10-12(9-15-11(2)14(3,4)5)13(18)16-17(10)7-8-19-6/h15H,2,7-9H2,1,3-6H3,(H,16,18)
InChIKeyOXYSIHGABSADFI-UHFFFAOYSA-N
MW267.37 g/mol
LogP1.78
Rot. Bonds6

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

4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-(2-methoxyethyl)-3-methyl-1H-pyrazol-5-one (PubChem CID 129034029) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-(2-methoxyethyl)-3-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-(2-methoxyethyl)-3-methyl-1H-pyrazol-5-one
PubChem CID129034029
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-(2-methoxyethyl)-3-methyl-1H-pyrazol-5-one
SMILESC=C(NCc1c(C)n(CCOC)[nH]c1=O)C(C)(C)C
InChIInChI=1S/C14H25N3O2/c1-10-12(9-15-11(2)14(3,4)5)13(18)16-17(10)7-8-19-6/h15H,2,7-9H2,1,3-6H3,(H,16,18)
InChIKeyOXYSIHGABSADFI-UHFFFAOYSA-N
XLogP1.78
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-(2-methoxyethyl)-3-methyl-1H-pyrazol-5-one?
The IUPAC name of 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-(2-methoxyethyl)-3-methyl-1H-pyrazol-5-one (CID 129034029) is 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-(2-methoxyethyl)-3-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-(2-methoxyethyl)-3-methyl-1H-pyrazol-5-one?
The canonical SMILES for 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-(2-methoxyethyl)-3-methyl-1H-pyrazol-5-one is C=C(NCc1c(C)n(CCOC)[nH]c1=O)C(C)(C)C.
What is the InChIKey of 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-(2-methoxyethyl)-3-methyl-1H-pyrazol-5-one?
The InChIKey is OXYSIHGABSADFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-10-12(9-15-11(2)14(3,4)5)13(18)16-17(10)7-8-19-6/h15H,2,7-9H2,1,3-6H3,(H,16,18).
What are the key properties of 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-(2-methoxyethyl)-3-methyl-1H-pyrazol-5-one?
4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-(2-methoxyethyl)-3-methyl-1H-pyrazol-5-one has a molecular weight of 267.37 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-(2-methoxyethyl)-3-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 129034029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).