1-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyrazol-1-ylphenyl)urea

C18H16N4O3 — CID 51116793

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyrazol-1-ylphenyl)urea
SMILESO=C(NCc1ccc2c(c1)OCO2)Nc1cccc(-n2cccn2)c1
InChIInChI=1S/C18H16N4O3/c23-18(19-11-13-5-6-16-17(9-13)25-12-24-16)21-14-3-1-4-15(10-14)22-8-2-7-20-22/h1-10H,11-12H2,(H2,19,21,23)
InChIKeyBUDOFNVIMAOZII-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.92
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyrazol-1-ylphenyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyrazol-1-ylphenyl)urea (PubChem CID 51116793) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyrazol-1-ylphenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyrazol-1-ylphenyl)urea
PubChem CID51116793
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyrazol-1-ylphenyl)urea
SMILESO=C(NCc1ccc2c(c1)OCO2)Nc1cccc(-n2cccn2)c1
InChIInChI=1S/C18H16N4O3/c23-18(19-11-13-5-6-16-17(9-13)25-12-24-16)21-14-3-1-4-15(10-14)22-8-2-7-20-22/h1-10H,11-12H2,(H2,19,21,23)
InChIKeyBUDOFNVIMAOZII-UHFFFAOYSA-N
XLogP2.92
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 38205059
[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl] thiohypochlorite
CID 142259772
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-pyrazol-1-ylbenzamide
CID 19701841
N-(3-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 28809956
2-(1,3-benzodioxol-5-yl)-N-[(2-pyrazol-1-ylphenyl)methyl]acetamide
CID 136579374
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8626665
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 17249590
2-(1,3-benzodioxol-5-yl)-N-(2-pyrazol-1-ylpyrimidin-5-yl)acetamide
CID 122300316
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrazol-1-ylcyclohexyl)urea
CID 126851744
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(3-pyrazol-1-ylphenyl)piperidine-3-carboxamide
CID 45216567
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-pyrazol-1-ylpyridazin-3-yl)sulfanylacetamide
CID 56766215

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyrazol-1-ylphenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyrazol-1-ylphenyl)urea (CID 51116793) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyrazol-1-ylphenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyrazol-1-ylphenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyrazol-1-ylphenyl)urea is O=C(NCc1ccc2c(c1)OCO2)Nc1cccc(-n2cccn2)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyrazol-1-ylphenyl)urea?
The InChIKey is BUDOFNVIMAOZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-18(19-11-13-5-6-16-17(9-13)25-12-24-16)21-14-3-1-4-15(10-14)22-8-2-7-20-22/h1-10H,11-12H2,(H2,19,21,23).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyrazol-1-ylphenyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyrazol-1-ylphenyl)urea has a molecular weight of 336.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyrazol-1-ylphenyl)urea is sourced from PubChem (CID 51116793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).