2,3-dihydro-1,4-benzodioxin-6-yl 3-(1,3,5-trimethylpyrazol-4-yl)propanoate

C17H20N2O4 — CID 78832286

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
SMILESCc1nn(C)c(C)c1CCC(=O)Oc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H20N2O4/c1-11-14(12(2)19(3)18-11)5-7-17(20)23-13-4-6-15-16(10-13)22-9-8-21-15/h4,6,10H,5,7-9H2,1-3H3
InChIKeyIIVCMCNXWRQPQR-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.35
Rot. Bonds4

About 2,3-dihydro-1,4-benzodioxin-6-yl 3-(1,3,5-trimethylpyrazol-4-yl)propanoate

2,3-dihydro-1,4-benzodioxin-6-yl 3-(1,3,5-trimethylpyrazol-4-yl)propanoate (PubChem CID 78832286) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl 3-(1,3,5-trimethylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
PubChem CID78832286
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
SMILESCc1nn(C)c(C)c1CCC(=O)Oc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H20N2O4/c1-11-14(12(2)19(3)18-11)5-7-17(20)23-13-4-6-15-16(10-13)22-9-8-21-15/h4,6,10H,5,7-9H2,1-3H3
InChIKeyIIVCMCNXWRQPQR-UHFFFAOYSA-N
XLogP2.35
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,3-dihydro-1,4-benzodioxin-6-yl 3-(1,3,5-trimethylpyrazol-4-yl)propanoate with MolForge

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

Launch Full Analysis

Related Compounds

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 96574637
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 41403489
2,3-dihydro-1,4-benzodioxin-6-yl 3-(3-bromophenyl)propanoate
CID 78829795
methyl 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 46612433
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(1,3,5-trimethylpyrazol-4-yl)butanamide
CID 30710459
1-(2,3-dihydrofuran-5-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 102652873
2-(1,3-benzodioxol-5-yloxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 9137727
(3-methylphenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86944059
2,3-dihydro-1,4-benzodioxin-6-yl 1-methylpyrazole-4-carboxylate
CID 78829908
N-(2-amino-5-methoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 119421250
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 94821421
1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
CID 155681715

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl 3-(1,3,5-trimethylpyrazol-4-yl)propanoate (CID 78832286) is 2,3-dihydro-1,4-benzodioxin-6-yl 3-(1,3,5-trimethylpyrazol-4-yl)propanoate.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl 3-(1,3,5-trimethylpyrazol-4-yl)propanoate is Cc1nn(C)c(C)c1CCC(=O)Oc1ccc2c(c1)OCCO2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The InChIKey is IIVCMCNXWRQPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11-14(12(2)19(3)18-11)5-7-17(20)23-13-4-6-15-16(10-13)22-9-8-21-15/h4,6,10H,5,7-9H2,1-3H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
2,3-dihydro-1,4-benzodioxin-6-yl 3-(1,3,5-trimethylpyrazol-4-yl)propanoate has a molecular weight of 316.36 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl 3-(1,3,5-trimethylpyrazol-4-yl)propanoate is sourced from PubChem (CID 78832286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).