2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide

C19H16BrN3O3 — CID 90622570

IUPAC2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(CC2COc3ccccc3O2)c1)c1ccccc1Br
InChIInChI=1S/C19H16BrN3O3/c20-16-6-2-1-5-15(16)19(24)22-13-9-21-23(10-13)11-14-12-25-17-7-3-4-8-18(17)26-14/h1-10,14H,11-12H2,(H,22,24)
InChIKeyCVHSKTHAJPKCDG-UHFFFAOYSA-N
MW414.26 g/mol
LogP3.74
Rot. Bonds4

About 2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide

2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide (PubChem CID 90622570) has the molecular formula C19H16BrN3O3 and a molecular weight of 414.26 g/mol. Its IUPAC name is 2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide
PubChem CID90622570
Molecular FormulaC19H16BrN3O3
Molecular Weight414.26 g/mol
Exact Mass413.04
IUPAC Name2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(CC2COc3ccccc3O2)c1)c1ccccc1Br
InChIInChI=1S/C19H16BrN3O3/c20-16-6-2-1-5-15(16)19(24)22-13-9-21-23(10-13)11-14-12-25-17-7-3-4-8-18(17)26-14/h1-10,14H,11-12H2,(H,22,24)
InChIKeyCVHSKTHAJPKCDG-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide 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

1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylurea
CID 90622743
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide
CID 99883314
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-1H-indole-3-carboxamide
CID 99875901
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-fluorobenzamide
CID 90622648
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-methoxybenzamide
CID 90622553
2-cyclopropyl-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]acetamide
CID 90622725
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-nitrobenzamide
CID 90622583
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-nitrobenzamide
CID 90622579
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-4-carboxamide
CID 99875862
4-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]butanamide
CID 90622542
2-bromo-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide
CID 129354375
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylpropanamide
CID 90622617

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide (CID 90622570) is 2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide is O=C(Nc1cnn(CC2COc3ccccc3O2)c1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide?
The InChIKey is CVHSKTHAJPKCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3/c20-16-6-2-1-5-15(16)19(24)22-13-9-21-23(10-13)11-14-12-25-17-7-3-4-8-18(17)26-14/h1-10,14H,11-12H2,(H,22,24).
What are the key properties of 2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide?
2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide has a molecular weight of 414.26 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 90622570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).