4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide

C16H17N3O — CID 49015971

IUPAC4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(Cn2nc(C)cc2C)cc1
InChIInChI=1S/C16H17N3O/c1-4-9-17-16(20)15-7-5-14(6-8-15)11-19-13(3)10-12(2)18-19/h1,5-8,10H,9,11H2,2-3H3,(H,17,20)
InChIKeyVAXFHHIOJGFQLQ-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.91
Rot. Bonds4

About 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide (PubChem CID 49015971) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
PubChem CID49015971
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(Cn2nc(C)cc2C)cc1
InChIInChI=1S/C16H17N3O/c1-4-9-17-16(20)15-7-5-14(6-8-15)11-19-13(3)10-12(2)18-19/h1,5-8,10H,9,11H2,2-3H3,(H,17,20)
InChIKeyVAXFHHIOJGFQLQ-UHFFFAOYSA-N
XLogP1.91
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3-methyloxetan-3-yl)methyl]benzamide
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4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-hydroxy-2,2-dimethylpentyl)benzamide
CID 111480687
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CID 100584803
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-pyridin-4-ylbenzamide
CID 49016835
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 110000615
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 48980515
N-(3-anilino-3-oxopropyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 131903962
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide?
The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide (CID 49015971) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide.
What is the SMILES notation for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide?
The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccc(Cn2nc(C)cc2C)cc1.
What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide?
The InChIKey is VAXFHHIOJGFQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-4-9-17-16(20)15-7-5-14(6-8-15)11-19-13(3)10-12(2)18-19/h1,5-8,10H,9,11H2,2-3H3,(H,17,20).
What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide?
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide has a molecular weight of 267.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide is sourced from PubChem (CID 49015971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).