N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

C20H20N4O4 — CID 24816638

IUPACN-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC#CC(=O)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H20N4O4/c1-2-3-19(25)23-10-7-15(8-11-23)24-18(6-9-21-24)22-20(26)14-4-5-16-17(12-14)28-13-27-16/h4-6,9,12,15H,7-8,10-11,13H2,1H3,(H,22,26)
InChIKeyLYWFRGOEKIRDGN-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.05
Rot. Bonds3

About N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 24816638) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID24816638
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC NameN-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC#CC(=O)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H20N4O4/c1-2-3-19(25)23-10-7-15(8-11-23)24-18(6-9-21-24)22-20(26)14-4-5-16-17(12-14)28-13-27-16/h4-6,9,12,15H,7-8,10-11,13H2,1H3,(H,22,26)
InChIKeyLYWFRGOEKIRDGN-UHFFFAOYSA-N
XLogP2.05
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (CID 24816638) is N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is CC#CC(=O)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is LYWFRGOEKIRDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-2-3-19(25)23-10-7-15(8-11-23)24-18(6-9-21-24)22-20(26)14-4-5-16-17(12-14)28-13-27-16/h4-6,9,12,15H,7-8,10-11,13H2,1H3,(H,22,26).
What are the key properties of N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 24816638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).