4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbutanamide

C12H22N4O2 — CID 51105361

IUPAC4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbutanamide
SMILESCNC(=O)CCCNCc1c(C)nn(C)c1OC
InChIInChI=1S/C12H22N4O2/c1-9-10(12(18-4)16(3)15-9)8-14-7-5-6-11(17)13-2/h14H,5-8H2,1-4H3,(H,13,17)
InChIKeyDHEVBIXEGCSLTF-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.35
Rot. Bonds7

About 4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbutanamide

4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbutanamide (PubChem CID 51105361) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbutanamide.

Molecular Properties

Compound Name4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbutanamide
PubChem CID51105361
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbutanamide
SMILESCNC(=O)CCCNCc1c(C)nn(C)c1OC
InChIInChI=1S/C12H22N4O2/c1-9-10(12(18-4)16(3)15-9)8-14-7-5-6-11(17)13-2/h14H,5-8H2,1-4H3,(H,13,17)
InChIKeyDHEVBIXEGCSLTF-UHFFFAOYSA-N
XLogP0.35
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbutanamide?
The IUPAC name of 4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbutanamide (CID 51105361) is 4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbutanamide.
What is the SMILES notation for 4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbutanamide?
The canonical SMILES for 4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbutanamide is CNC(=O)CCCNCc1c(C)nn(C)c1OC.
What is the InChIKey of 4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbutanamide?
The InChIKey is DHEVBIXEGCSLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-9-10(12(18-4)16(3)15-9)8-14-7-5-6-11(17)13-2/h14H,5-8H2,1-4H3,(H,13,17).
What are the key properties of 4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbutanamide?
4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbutanamide has a molecular weight of 254.33 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbutanamide is sourced from PubChem (CID 51105361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).