N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpyrazole-4-carboxamide

C19H17N3O3 — CID 17433508

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpyrazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C19H17N3O3/c23-19(14-12-20-22(13-14)16-5-2-1-3-6-16)21-15-7-8-17-18(11-15)25-10-4-9-24-17/h1-3,5-8,11-13H,4,9-10H2,(H,21,23)
InChIKeyVZTFTQACNZFGKG-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.29
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpyrazole-4-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpyrazole-4-carboxamide (PubChem CID 17433508) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpyrazole-4-carboxamide
PubChem CID17433508
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpyrazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C19H17N3O3/c23-19(14-12-20-22(13-14)16-5-2-1-3-6-16)21-15-7-8-17-18(11-15)25-10-4-9-24-17/h1-3,5-8,11-13H,4,9-10H2,(H,21,23)
InChIKeyVZTFTQACNZFGKG-UHFFFAOYSA-N
XLogP3.29
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpyrazole-4-carboxamide (CID 17433508) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpyrazole-4-carboxamide is O=C(Nc1ccc2c(c1)OCCCO2)c1cnn(-c2ccccc2)c1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is VZTFTQACNZFGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c23-19(14-12-20-22(13-14)16-5-2-1-3-6-16)21-15-7-8-17-18(11-15)25-10-4-9-24-17/h1-3,5-8,11-13H,4,9-10H2,(H,21,23).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpyrazole-4-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 335.36 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 17433508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).