N-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C14H16N4O3 — CID 115319686

IUPACN-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESNc1cnn(CCNC(=O)C2COc3ccccc3O2)c1
InChIInChI=1S/C14H16N4O3/c15-10-7-17-18(8-10)6-5-16-14(19)13-9-20-11-3-1-2-4-12(11)21-13/h1-4,7-8,13H,5-6,9,15H2,(H,16,19)
InChIKeyQOXWARQPVNFELI-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.42
Rot. Bonds4

About N-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 115319686) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID115319686
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESNc1cnn(CCNC(=O)C2COc3ccccc3O2)c1
InChIInChI=1S/C14H16N4O3/c15-10-7-17-18(8-10)6-5-16-14(19)13-9-20-11-3-1-2-4-12(11)21-13/h1-4,7-8,13H,5-6,9,15H2,(H,16,19)
InChIKeyQOXWARQPVNFELI-UHFFFAOYSA-N
XLogP0.42
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 79531291
N-[2-(3-pyridin-4-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 90588021
N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 119407559
(3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41368308
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62664381
N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108808787
(3S)-N-(2-pyrazin-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 29180371
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51181705
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893
N-pent-4-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 113245084
N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 90655564
N-[2-(4-aminopyrazol-1-yl)ethyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107000294

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 115319686) is N-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Nc1cnn(CCNC(=O)C2COc3ccccc3O2)c1.
What is the InChIKey of N-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is QOXWARQPVNFELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c15-10-7-17-18(8-10)6-5-16-14(19)13-9-20-11-3-1-2-4-12(11)21-13/h1-4,7-8,13H,5-6,9,15H2,(H,16,19).
What are the key properties of N-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 288.31 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 115319686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).