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

C13H23N3O — CID 129033997

IUPAC4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-ethyl-3-methyl-1H-pyrazol-5-one
SMILESC=C(NCc1c(C)n(CC)[nH]c1=O)C(C)(C)C
InChIInChI=1S/C13H23N3O/c1-7-16-9(2)11(12(17)15-16)8-14-10(3)13(4,5)6/h14H,3,7-8H2,1-2,4-6H3,(H,15,17)
InChIKeyZRACGZMNFARAPG-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.15
Rot. Bonds4

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

4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-ethyl-3-methyl-1H-pyrazol-5-one (PubChem CID 129033997) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-ethyl-3-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-ethyl-3-methyl-1H-pyrazol-5-one
PubChem CID129033997
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-ethyl-3-methyl-1H-pyrazol-5-one
SMILESC=C(NCc1c(C)n(CC)[nH]c1=O)C(C)(C)C
InChIInChI=1S/C13H23N3O/c1-7-16-9(2)11(12(17)15-16)8-14-10(3)13(4,5)6/h14H,3,7-8H2,1-2,4-6H3,(H,15,17)
InChIKeyZRACGZMNFARAPG-UHFFFAOYSA-N
XLogP2.15
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.15
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]-2-ethyl-3-methyl-1H-pyrazol-5-one?
The IUPAC name of 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-ethyl-3-methyl-1H-pyrazol-5-one (CID 129033997) is 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-ethyl-3-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-ethyl-3-methyl-1H-pyrazol-5-one?
The canonical SMILES for 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-ethyl-3-methyl-1H-pyrazol-5-one is C=C(NCc1c(C)n(CC)[nH]c1=O)C(C)(C)C.
What is the InChIKey of 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-ethyl-3-methyl-1H-pyrazol-5-one?
The InChIKey is ZRACGZMNFARAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-7-16-9(2)11(12(17)15-16)8-14-10(3)13(4,5)6/h14H,3,7-8H2,1-2,4-6H3,(H,15,17).
What are the key properties of 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-ethyl-3-methyl-1H-pyrazol-5-one?
4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-ethyl-3-methyl-1H-pyrazol-5-one has a molecular weight of 237.35 g/mol, XLogP of 2.15, 4 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]-2-ethyl-3-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 129033997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).