1-(1,3-benzodioxol-5-yl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea

C16H20N4O3 — CID 2955517

IUPAC1-(1,3-benzodioxol-5-yl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea
SMILESCCn1cc(C(C)NC(=O)Nc2ccc3c(c2)OCO3)c(C)n1
InChIInChI=1S/C16H20N4O3/c1-4-20-8-13(11(3)19-20)10(2)17-16(21)18-12-5-6-14-15(7-12)23-9-22-14/h5-8,10H,4,9H2,1-3H3,(H2,17,18,21)
InChIKeyOTERZMKKKLMZOX-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.82
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea

1-(1,3-benzodioxol-5-yl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea (PubChem CID 2955517) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea
PubChem CID2955517
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea
SMILESCCn1cc(C(C)NC(=O)Nc2ccc3c(c2)OCO3)c(C)n1
InChIInChI=1S/C16H20N4O3/c1-4-20-8-13(11(3)19-20)10(2)17-16(21)18-12-5-6-14-15(7-12)23-9-22-14/h5-8,10H,4,9H2,1-3H3,(H2,17,18,21)
InChIKeyOTERZMKKKLMZOX-UHFFFAOYSA-N
XLogP2.82
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea (CID 2955517) is 1-(1,3-benzodioxol-5-yl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea is CCn1cc(C(C)NC(=O)Nc2ccc3c(c2)OCO3)c(C)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is OTERZMKKKLMZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-4-20-8-13(11(3)19-20)10(2)17-16(21)18-12-5-6-14-15(7-12)23-9-22-14/h5-8,10H,4,9H2,1-3H3,(H2,17,18,21).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 316.36 g/mol, XLogP of 2.82, 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-yl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 2955517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).