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

C12H12N4O3 — CID 47264233

IUPAC1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)urea
SMILESCn1cc(NC(=O)Nc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C12H12N4O3/c1-16-6-9(5-13-16)15-12(17)14-8-2-3-10-11(4-8)19-7-18-10/h2-6H,7H2,1H3,(H2,14,15,17)
InChIKeyWQZNKQYCWDXLPK-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.79
Rot. Bonds2

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

1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)urea (PubChem CID 47264233) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)urea
PubChem CID47264233
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)urea
SMILESCn1cc(NC(=O)Nc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C12H12N4O3/c1-16-6-9(5-13-16)15-12(17)14-8-2-3-10-11(4-8)19-7-18-10/h2-6H,7H2,1H3,(H2,14,15,17)
InChIKeyWQZNKQYCWDXLPK-UHFFFAOYSA-N
XLogP1.79
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.79
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-methylpyrazol-4-yl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)urea (CID 47264233) is 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)urea is Cn1cc(NC(=O)Nc2ccc3c(c2)OCO3)cn1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)urea?
The InChIKey is WQZNKQYCWDXLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-16-6-9(5-13-16)15-12(17)14-8-2-3-10-11(4-8)19-7-18-10/h2-6H,7H2,1H3,(H2,14,15,17).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)urea?
1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)urea has a molecular weight of 260.25 g/mol, XLogP of 1.79, 2 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-methylpyrazol-4-yl)urea is sourced from PubChem (CID 47264233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).