2-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H21N3O3 — CID 46698354

IUPAC2-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C21H21N3O3/c1-15-20(27-19-10-5-4-9-18(19)26-15)21(25)22-13-16-7-2-3-8-17(16)14-24-12-6-11-23-24/h2-12,15,20H,13-14H2,1H3,(H,22,25)
InChIKeyPKYLAIZPZBFJQF-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.78
Rot. Bonds5

About 2-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

2-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 46698354) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID46698354
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C21H21N3O3/c1-15-20(27-19-10-5-4-9-18(19)26-15)21(25)22-13-16-7-2-3-8-17(16)14-24-12-6-11-23-24/h2-12,15,20H,13-14H2,1H3,(H,22,25)
InChIKeyPKYLAIZPZBFJQF-UHFFFAOYSA-N
XLogP2.78
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide 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

N-(4-(1H-Pyrazol-4-yl)phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 25093233
N-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44124664
N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3188559
N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]-2-phenoxyacetamide
CID 1224540
N-(3-acetamidophenyl)-N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3188569
N-({1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-2-(2-methoxyphenoxy)acetamide
CID 24793254
N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 45900163
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-pyrazol-1-ylpropanamide
CID 51074910
N-[(5-cyclopropyl-1-methyl-1H-pyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 71808584
N-(1-{[(S)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl}-4-pyrazolyl)(2,4-difluorophenyl)acetamide
CID 99875993
2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic acid [cyclohexylcarbamoyl-(1,3-dimethyl-1H-pyrazol-4-yl)-methyl]-p-tolyl-amide
CID 3188552
N-(4-(1H-pyrazol-3-yl)phenyl)-3-methyl-2,3-dihydrobenzo[b][1,4]dioxine-2-carboxamide
CID 45504992

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of 2-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 46698354) is 2-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for 2-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1Oc2ccccc2OC1C(=O)NCc1ccccc1Cn1cccn1.
What is the InChIKey of 2-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is PKYLAIZPZBFJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-15-20(27-19-10-5-4-9-18(19)26-15)21(25)22-13-16-7-2-3-8-17(16)14-24-12-6-11-23-24/h2-12,15,20H,13-14H2,1H3,(H,22,25).
What are the key properties of 2-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
2-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 46698354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).