3-(1,3-benzodioxol-5-yl)-N-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]prop-2-ynamide

C18H19N3O4 — CID 167989646

IUPAC3-(1,3-benzodioxol-5-yl)-N-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]prop-2-ynamide
SMILESCOCCn1nc(C)c(NC(=O)C#Cc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C18H19N3O4/c1-12-18(13(2)21(20-12)8-9-23-3)19-17(22)7-5-14-4-6-15-16(10-14)25-11-24-15/h4,6,10H,8-9,11H2,1-3H3,(H,19,22)
InChIKeyQTHJVVZDGWNHCZ-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.87
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]prop-2-ynamide

3-(1,3-benzodioxol-5-yl)-N-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]prop-2-ynamide (PubChem CID 167989646) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]prop-2-ynamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]prop-2-ynamide
PubChem CID167989646
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]prop-2-ynamide
SMILESCOCCn1nc(C)c(NC(=O)C#Cc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C18H19N3O4/c1-12-18(13(2)21(20-12)8-9-23-3)19-17(22)7-5-14-4-6-15-16(10-14)25-11-24-15/h4,6,10H,8-9,11H2,1-3H3,(H,19,22)
InChIKeyQTHJVVZDGWNHCZ-UHFFFAOYSA-N
XLogP1.87
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]prop-2-ynamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]prop-2-ynamide (CID 167989646) is 3-(1,3-benzodioxol-5-yl)-N-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]prop-2-ynamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]prop-2-ynamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]prop-2-ynamide is COCCn1nc(C)c(NC(=O)C#Cc2ccc3c(c2)OCO3)c1C.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]prop-2-ynamide?
The InChIKey is QTHJVVZDGWNHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-12-18(13(2)21(20-12)8-9-23-3)19-17(22)7-5-14-4-6-15-16(10-14)25-11-24-15/h4,6,10H,8-9,11H2,1-3H3,(H,19,22).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]prop-2-ynamide?
3-(1,3-benzodioxol-5-yl)-N-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]prop-2-ynamide has a molecular weight of 341.37 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]prop-2-ynamide is sourced from PubChem (CID 167989646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).