N-(4-cyano-1-methylpyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C14H12N4O3 — CID 112723801

IUPACN-(4-cyano-1-methylpyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCn1ncc(C#N)c1NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H12N4O3/c1-18-13(10(7-15)8-16-18)17-14(19)9-2-3-11-12(6-9)21-5-4-20-11/h2-3,6,8H,4-5H2,1H3,(H,17,19)
InChIKeyHXNSWKLOYQRWQU-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.32
Rot. Bonds2

About N-(4-cyano-1-methylpyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(4-cyano-1-methylpyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 112723801) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is N-(4-cyano-1-methylpyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(4-cyano-1-methylpyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID112723801
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC NameN-(4-cyano-1-methylpyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCn1ncc(C#N)c1NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H12N4O3/c1-18-13(10(7-15)8-16-18)17-14(19)9-2-3-11-12(6-9)21-5-4-20-11/h2-3,6,8H,4-5H2,1H3,(H,17,19)
InChIKeyHXNSWKLOYQRWQU-UHFFFAOYSA-N
XLogP1.32
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-cyano-1-methylpyrazol-5-yl)-3,4-dimethylbenzamide
CID 112723715
4-cyano-N-(4-cyano-1-methylpyrazol-5-yl)benzamide
CID 112723104
N-(4-cyano-1-methylpyrazol-5-yl)-1,3-benzoxazole-5-carboxamide
CID 108806769
N-(4-cyano-1-methylpyrazol-5-yl)-3-hydroxy-4-methylbenzamide
CID 79503285
5-(1,3-benzodioxol-5-yloxymethyl)-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide
CID 19465733
N-(4-cyano-1-methylpyrazol-5-yl)-4-hydroxy-2-methylbenzamide
CID 107671438
N-(4-cyano-1-methylpyrazol-3-yl)-1,3-benzodioxole-5-carboxamide
CID 104593117
N-(4-cyano-1-methylpyrazol-5-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108737103
N-(4-cyano-1-methylpyrazol-5-yl)-2-methylfuran-3-carboxamide
CID 113220542
N-(4-cyano-1-methylpyrazol-5-yl)-2-ethylpyrazole-3-carboxamide
CID 19475491
3-bromo-N-(4-cyano-1-methylpyrazol-5-yl)thiophene-2-carboxamide
CID 79503185
N-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-4-nitrobenzamide
CID 79497143

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-methylpyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(4-cyano-1-methylpyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 112723801) is N-(4-cyano-1-methylpyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(4-cyano-1-methylpyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(4-cyano-1-methylpyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cn1ncc(C#N)c1NC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(4-cyano-1-methylpyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is HXNSWKLOYQRWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-18-13(10(7-15)8-16-18)17-14(19)9-2-3-11-12(6-9)21-5-4-20-11/h2-3,6,8H,4-5H2,1H3,(H,17,19).
What are the key properties of N-(4-cyano-1-methylpyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(4-cyano-1-methylpyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 284.28 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-methylpyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 112723801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).