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

C19H18N4O3 — CID 90588021

IUPACN-[2-(3-pyridin-4-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCn1ccc(-c2ccncc2)n1)C1COc2ccccc2O1
InChIInChI=1S/C19H18N4O3/c24-19(18-13-25-16-3-1-2-4-17(16)26-18)21-10-12-23-11-7-15(22-23)14-5-8-20-9-6-14/h1-9,11,18H,10,12-13H2,(H,21,24)
InChIKeyVGAXVPRNPFLYDY-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.90
Rot. Bonds5

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

N-[2-(3-pyridin-4-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 90588021) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is N-[2-(3-pyridin-4-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-pyridin-4-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID90588021
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC NameN-[2-(3-pyridin-4-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCn1ccc(-c2ccncc2)n1)C1COc2ccccc2O1
InChIInChI=1S/C19H18N4O3/c24-19(18-13-25-16-3-1-2-4-17(16)26-18)21-10-12-23-11-7-15(22-23)14-5-8-20-9-6-14/h1-9,11,18H,10,12-13H2,(H,21,24)
InChIKeyVGAXVPRNPFLYDY-UHFFFAOYSA-N
XLogP1.90
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 115319686
(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1092700
N-(4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5056270
(3S)-N-(2-pyrazin-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 29180371
N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108749292
(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-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 119407559
N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108808787
(3R)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97417273
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51181705
2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)pyrazol-1-yl]acetic acid
CID 119230778

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-pyridin-4-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(3-pyridin-4-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 90588021) is N-[2-(3-pyridin-4-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-(3-pyridin-4-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(3-pyridin-4-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCCn1ccc(-c2ccncc2)n1)C1COc2ccccc2O1.
What is the InChIKey of N-[2-(3-pyridin-4-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is VGAXVPRNPFLYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c24-19(18-13-25-16-3-1-2-4-17(16)26-18)21-10-12-23-11-7-15(22-23)14-5-8-20-9-6-14/h1-9,11,18H,10,12-13H2,(H,21,24).
What are the key properties of N-[2-(3-pyridin-4-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(3-pyridin-4-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 350.38 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-pyridin-4-ylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 90588021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).