3-methyl-N-[1-(oxolan-3-yl)pyrazol-4-yl]but-2-enamide

C12H17N3O2 — CID 72719623

IUPAC3-methyl-N-[1-(oxolan-3-yl)pyrazol-4-yl]but-2-enamide
SMILESCC(C)=CC(=O)Nc1cnn(C2CCOC2)c1
InChIInChI=1S/C12H17N3O2/c1-9(2)5-12(16)14-10-6-13-15(7-10)11-3-4-17-8-11/h5-7,11H,3-4,8H2,1-2H3,(H,14,16)
InChIKeyDHZYDRARKLJZJP-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.75
Rot. Bonds3

About 3-methyl-N-[1-(oxolan-3-yl)pyrazol-4-yl]but-2-enamide

3-methyl-N-[1-(oxolan-3-yl)pyrazol-4-yl]but-2-enamide (PubChem CID 72719623) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-methyl-N-[1-(oxolan-3-yl)pyrazol-4-yl]but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-[1-(oxolan-3-yl)pyrazol-4-yl]but-2-enamide
PubChem CID72719623
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-methyl-N-[1-(oxolan-3-yl)pyrazol-4-yl]but-2-enamide
SMILESCC(C)=CC(=O)Nc1cnn(C2CCOC2)c1
InChIInChI=1S/C12H17N3O2/c1-9(2)5-12(16)14-10-6-13-15(7-10)11-3-4-17-8-11/h5-7,11H,3-4,8H2,1-2H3,(H,14,16)
InChIKeyDHZYDRARKLJZJP-UHFFFAOYSA-N
XLogP1.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-(oxolan-3-yl)pyrazol-4-yl]but-2-enamide?
The IUPAC name of 3-methyl-N-[1-(oxolan-3-yl)pyrazol-4-yl]but-2-enamide (CID 72719623) is 3-methyl-N-[1-(oxolan-3-yl)pyrazol-4-yl]but-2-enamide.
What is the SMILES notation for 3-methyl-N-[1-(oxolan-3-yl)pyrazol-4-yl]but-2-enamide?
The canonical SMILES for 3-methyl-N-[1-(oxolan-3-yl)pyrazol-4-yl]but-2-enamide is CC(C)=CC(=O)Nc1cnn(C2CCOC2)c1.
What is the InChIKey of 3-methyl-N-[1-(oxolan-3-yl)pyrazol-4-yl]but-2-enamide?
The InChIKey is DHZYDRARKLJZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9(2)5-12(16)14-10-6-13-15(7-10)11-3-4-17-8-11/h5-7,11H,3-4,8H2,1-2H3,(H,14,16).
What are the key properties of 3-methyl-N-[1-(oxolan-3-yl)pyrazol-4-yl]but-2-enamide?
3-methyl-N-[1-(oxolan-3-yl)pyrazol-4-yl]but-2-enamide has a molecular weight of 235.29 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-(oxolan-3-yl)pyrazol-4-yl]but-2-enamide is sourced from PubChem (CID 72719623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).