4-butoxy-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide

C17H23N3O2 — CID 42352384

IUPAC4-butoxy-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCc2cn(C)nc2C)cc1
InChIInChI=1S/C17H23N3O2/c1-4-5-10-22-16-8-6-14(7-9-16)17(21)18-11-15-12-20(3)19-13(15)2/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,21)
InChIKeyQTQVDGQGPQZODC-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.84
Rot. Bonds7

About 4-butoxy-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide

4-butoxy-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide (PubChem CID 42352384) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-butoxy-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide
PubChem CID42352384
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name4-butoxy-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCc2cn(C)nc2C)cc1
InChIInChI=1S/C17H23N3O2/c1-4-5-10-22-16-8-6-14(7-9-16)17(21)18-11-15-12-20(3)19-13(15)2/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,21)
InChIKeyQTQVDGQGPQZODC-UHFFFAOYSA-N
XLogP2.84
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butoxy-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 4-butoxy-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide (CID 42352384) is 4-butoxy-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 4-butoxy-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide is CCCCOc1ccc(C(=O)NCc2cn(C)nc2C)cc1.
What is the InChIKey of 4-butoxy-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide?
The InChIKey is QTQVDGQGPQZODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-4-5-10-22-16-8-6-14(7-9-16)17(21)18-11-15-12-20(3)19-13(15)2/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,21).
What are the key properties of 4-butoxy-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide?
4-butoxy-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide has a molecular weight of 301.39 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 42352384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).