1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea

C16H20N4O4 — CID 72892766

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea
SMILESCOc1nn(C)c(C)c1NC(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H20N4O4/c1-10-14(15(22-3)19-20(10)2)18-16(21)17-7-6-11-4-5-12-13(8-11)24-9-23-12/h4-5,8H,6-7,9H2,1-3H3,(H2,17,18,21)
InChIKeyOREOZGXJSGPVQA-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.83
Rot. Bonds5

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea (PubChem CID 72892766) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea
PubChem CID72892766
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea
SMILESCOc1nn(C)c(C)c1NC(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H20N4O4/c1-10-14(15(22-3)19-20(10)2)18-16(21)17-7-6-11-4-5-12-13(8-11)24-9-23-12/h4-5,8H,6-7,9H2,1-3H3,(H2,17,18,21)
InChIKeyOREOZGXJSGPVQA-UHFFFAOYSA-N
XLogP1.83
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea with MolForge

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
CID 78905048
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 113217395
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chloro-2-methoxy-5-methylphenyl)urea
CID 113217424
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794
N-[3-[2-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]phenyl]acetamide
CID 113217399
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
CID 47160647
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 78893819
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethyl-6-methylphenyl)urea
CID 113217482
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 86925143
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea
CID 86928622
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dichlorophenyl)urea
CID 113217420

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea (CID 72892766) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea is COc1nn(C)c(C)c1NC(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea?
The InChIKey is OREOZGXJSGPVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-10-14(15(22-3)19-20(10)2)18-16(21)17-7-6-11-4-5-12-13(8-11)24-9-23-12/h4-5,8H,6-7,9H2,1-3H3,(H2,17,18,21).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea has a molecular weight of 332.36 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea is sourced from PubChem (CID 72892766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).