2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-pyrazol-1-ylbenzamide

C18H16N4O3 — CID 19701841

IUPAC2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-pyrazol-1-ylbenzamide
SMILESNc1ccc(-n2cccn2)cc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N4O3/c19-15-4-3-13(22-7-1-6-21-22)9-14(15)18(23)20-10-12-2-5-16-17(8-12)25-11-24-16/h1-9H,10-11,19H2,(H,20,23)
InChIKeyYQEOZQPKNRKFPR-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.11
Rot. Bonds4

About 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-pyrazol-1-ylbenzamide

2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-pyrazol-1-ylbenzamide (PubChem CID 19701841) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-pyrazol-1-ylbenzamide.

Molecular Properties

Compound Name2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-pyrazol-1-ylbenzamide
PubChem CID19701841
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-pyrazol-1-ylbenzamide
SMILESNc1ccc(-n2cccn2)cc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N4O3/c19-15-4-3-13(22-7-1-6-21-22)9-14(15)18(23)20-10-12-2-5-16-17(8-12)25-11-24-16/h1-9H,10-11,19H2,(H,20,23)
InChIKeyYQEOZQPKNRKFPR-UHFFFAOYSA-N
XLogP2.11
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide
CID 19701963
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 38205059
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyrazol-1-ylphenyl)urea
CID 51116793
2-amino-N-(7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-ylmethyl)-5-(1,2,4-triazol-1-yl)benzamide
CID 142632899
2-(1,3-benzodioxol-5-yl)-N-[(2-pyrazol-1-ylphenyl)methyl]acetamide
CID 136579374
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111843330
N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20914926
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-3-bromopyridine-2-carboxamide
CID 107518056
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-pyrazol-1-ylpyridazin-3-yl)sulfanylacetamide
CID 56766215
N-(1,3-benzodioxol-5-ylmethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 5154058
5-amino-N-(1,3-benzodioxol-5-ylmethyl)furan-2-carboxamide
CID 82344120

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-pyrazol-1-ylbenzamide?
The IUPAC name of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-pyrazol-1-ylbenzamide (CID 19701841) is 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-pyrazol-1-ylbenzamide.
What is the SMILES notation for 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-pyrazol-1-ylbenzamide?
The canonical SMILES for 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-pyrazol-1-ylbenzamide is Nc1ccc(-n2cccn2)cc1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-pyrazol-1-ylbenzamide?
The InChIKey is YQEOZQPKNRKFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c19-15-4-3-13(22-7-1-6-21-22)9-14(15)18(23)20-10-12-2-5-16-17(8-12)25-11-24-16/h1-9H,10-11,19H2,(H,20,23).
What are the key properties of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-pyrazol-1-ylbenzamide?
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-pyrazol-1-ylbenzamide has a molecular weight of 336.35 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-pyrazol-1-ylbenzamide is sourced from PubChem (CID 19701841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).