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

C12H21N3O2 — CID 129034007

IUPAC4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-3-methoxy-2-methyl-1H-pyrazol-5-one
SMILESC=C(NCc1c(OC)n(C)[nH]c1=O)C(C)(C)C
InChIInChI=1S/C12H21N3O2/c1-8(12(2,3)4)13-7-9-10(16)14-15(5)11(9)17-6/h13H,1,7H2,2-6H3,(H,14,16)
InChIKeyFQRWARJDLFQIKF-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.37
Rot. Bonds4

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

4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-3-methoxy-2-methyl-1H-pyrazol-5-one (PubChem CID 129034007) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-3-methoxy-2-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-3-methoxy-2-methyl-1H-pyrazol-5-one
PubChem CID129034007
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-3-methoxy-2-methyl-1H-pyrazol-5-one
SMILESC=C(NCc1c(OC)n(C)[nH]c1=O)C(C)(C)C
InChIInChI=1S/C12H21N3O2/c1-8(12(2,3)4)13-7-9-10(16)14-15(5)11(9)17-6/h13H,1,7H2,2-6H3,(H,14,16)
InChIKeyFQRWARJDLFQIKF-UHFFFAOYSA-N
XLogP1.37
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.37
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]-3-methoxy-2-methyl-1H-pyrazol-5-one?
The IUPAC name of 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-3-methoxy-2-methyl-1H-pyrazol-5-one (CID 129034007) is 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-3-methoxy-2-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-3-methoxy-2-methyl-1H-pyrazol-5-one?
The canonical SMILES for 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-3-methoxy-2-methyl-1H-pyrazol-5-one is C=C(NCc1c(OC)n(C)[nH]c1=O)C(C)(C)C.
What is the InChIKey of 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-3-methoxy-2-methyl-1H-pyrazol-5-one?
The InChIKey is FQRWARJDLFQIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-8(12(2,3)4)13-7-9-10(16)14-15(5)11(9)17-6/h13H,1,7H2,2-6H3,(H,14,16).
What are the key properties of 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-3-methoxy-2-methyl-1H-pyrazol-5-one?
4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-3-methoxy-2-methyl-1H-pyrazol-5-one has a molecular weight of 239.32 g/mol, XLogP of 1.37, 4 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]-3-methoxy-2-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 129034007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).