N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenylpyrazol-4-yl)acetamide

C19H16BrN3O3 — CID 16614536

IUPACN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenylpyrazol-4-yl)acetamide
SMILESO=C(Cc1cnn(-c2ccccc2)c1)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C19H16BrN3O3/c20-15-9-17-18(26-7-6-25-17)10-16(15)22-19(24)8-13-11-21-23(12-13)14-4-2-1-3-5-14/h1-5,9-12H,6-8H2,(H,22,24)
InChIKeyUNESUEPTTDXBLL-UHFFFAOYSA-N
MW414.26 g/mol
LogP3.59
Rot. Bonds4

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenylpyrazol-4-yl)acetamide

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenylpyrazol-4-yl)acetamide (PubChem CID 16614536) has the molecular formula C19H16BrN3O3 and a molecular weight of 414.26 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenylpyrazol-4-yl)acetamide
PubChem CID16614536
Molecular FormulaC19H16BrN3O3
Molecular Weight414.26 g/mol
Exact Mass413.04
IUPAC NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenylpyrazol-4-yl)acetamide
SMILESO=C(Cc1cnn(-c2ccccc2)c1)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C19H16BrN3O3/c20-15-9-17-18(26-7-6-25-17)10-16(15)22-19(24)8-13-11-21-23(12-13)14-4-2-1-3-5-14/h1-5,9-12H,6-8H2,(H,22,24)
InChIKeyUNESUEPTTDXBLL-UHFFFAOYSA-N
XLogP3.59
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-2-methylphenyl)-2-(1-phenylpyrazol-4-yl)acetamide
CID 16614530
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 1357303
N-[2-(azepan-1-yl)phenyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 38283400
2-(1-phenylpyrazol-4-yl)-N-pyridin-4-ylacetamide
CID 18152814
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 134046181
2-(1-phenylpyrazol-4-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)acetamide
CID 39166946
N-[2,5-dimethoxy-4-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]phenyl]benzamide
CID 16614506
N-[3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]phenyl]cyclopropanecarboxamide
CID 46666185
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine
CID 31560309
N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 30345312
2-(1-phenylpyrazol-4-yl)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 29370870
N-(4-acetylphenyl)-2-(1-phenylpyrazol-4-yl)acetamide
CID 16620682

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenylpyrazol-4-yl)acetamide?
The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenylpyrazol-4-yl)acetamide (CID 16614536) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenylpyrazol-4-yl)acetamide is O=C(Cc1cnn(-c2ccccc2)c1)Nc1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenylpyrazol-4-yl)acetamide?
The InChIKey is UNESUEPTTDXBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3/c20-15-9-17-18(26-7-6-25-17)10-16(15)22-19(24)8-13-11-21-23(12-13)14-4-2-1-3-5-14/h1-5,9-12H,6-8H2,(H,22,24).
What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenylpyrazol-4-yl)acetamide?
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenylpyrazol-4-yl)acetamide has a molecular weight of 414.26 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 16614536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).