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

C18H24N4O3 — CID 53007937

IUPAC3-(1,3-benzodioxol-5-yl)-1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-methylurea
SMILESCCn1nc(C)c(CCN(C)C(=O)Nc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C18H24N4O3/c1-5-22-13(3)15(12(2)20-22)8-9-21(4)18(23)19-14-6-7-16-17(10-14)25-11-24-16/h6-7,10H,5,8-9,11H2,1-4H3,(H,19,23)
InChIKeyZKFUMTYWSAXGBB-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.95
Rot. Bonds5

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

3-(1,3-benzodioxol-5-yl)-1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-methylurea (PubChem CID 53007937) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-methylurea
PubChem CID53007937
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-methylurea
SMILESCCn1nc(C)c(CCN(C)C(=O)Nc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C18H24N4O3/c1-5-22-13(3)15(12(2)20-22)8-9-21(4)18(23)19-14-6-7-16-17(10-14)25-11-24-16/h6-7,10H,5,8-9,11H2,1-4H3,(H,19,23)
InChIKeyZKFUMTYWSAXGBB-UHFFFAOYSA-N
XLogP2.95
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.95
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-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-methylurea?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-methylurea (CID 53007937) is 3-(1,3-benzodioxol-5-yl)-1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-methylurea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-methylurea?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-methylurea is CCn1nc(C)c(CCN(C)C(=O)Nc2ccc3c(c2)OCO3)c1C.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-methylurea?
The InChIKey is ZKFUMTYWSAXGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-5-22-13(3)15(12(2)20-22)8-9-21(4)18(23)19-14-6-7-16-17(10-14)25-11-24-16/h6-7,10H,5,8-9,11H2,1-4H3,(H,19,23).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-methylurea?
3-(1,3-benzodioxol-5-yl)-1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-methylurea has a molecular weight of 344.42 g/mol, XLogP of 2.95, 5 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-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-methylurea is sourced from PubChem (CID 53007937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).