3-(1,3-benzodioxol-5-yl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

C17H22N4O3 — CID 53007920

IUPAC3-(1,3-benzodioxol-5-yl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1nn(C)c(C)c1CCN(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N4O3/c1-11-14(12(2)21(4)19-11)7-8-20(3)17(22)18-13-5-6-15-16(9-13)24-10-23-15/h5-6,9H,7-8,10H2,1-4H3,(H,18,22)
InChIKeyGGEWVNQNTBCQKU-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.47
Rot. Bonds4

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

3-(1,3-benzodioxol-5-yl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (PubChem CID 53007920) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
PubChem CID53007920
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1nn(C)c(C)c1CCN(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N4O3/c1-11-14(12(2)21(4)19-11)7-8-20(3)17(22)18-13-5-6-15-16(9-13)24-10-23-15/h5-6,9H,7-8,10H2,1-4H3,(H,18,22)
InChIKeyGGEWVNQNTBCQKU-UHFFFAOYSA-N
XLogP2.47
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (CID 53007920) is 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is Cc1nn(C)c(C)c1CCN(C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The InChIKey is GGEWVNQNTBCQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-11-14(12(2)21(4)19-11)7-8-20(3)17(22)18-13-5-6-15-16(9-13)24-10-23-15/h5-6,9H,7-8,10H2,1-4H3,(H,18,22).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
3-(1,3-benzodioxol-5-yl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea has a molecular weight of 330.39 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 53007920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).