1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-propan-2-ylpyrazol-3-yl)urea

C15H17ClN4O3 — CID 122148472

IUPAC1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-propan-2-ylpyrazol-3-yl)urea
SMILESCC(C)n1ccc(NC(=O)Nc2cc3c(cc2Cl)OCCO3)n1
InChIInChI=1S/C15H17ClN4O3/c1-9(2)20-4-3-14(19-20)18-15(21)17-11-8-13-12(7-10(11)16)22-5-6-23-13/h3-4,7-9H,5-6H2,1-2H3,(H2,17,18,19,21)
InChIKeyXSOVJNNJJDDHDL-UHFFFAOYSA-N
MW336.78 g/mol
LogP3.53
Rot. Bonds3

About 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-propan-2-ylpyrazol-3-yl)urea

1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-propan-2-ylpyrazol-3-yl)urea (PubChem CID 122148472) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-propan-2-ylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-propan-2-ylpyrazol-3-yl)urea
PubChem CID122148472
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Name1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-propan-2-ylpyrazol-3-yl)urea
SMILESCC(C)n1ccc(NC(=O)Nc2cc3c(cc2Cl)OCCO3)n1
InChIInChI=1S/C15H17ClN4O3/c1-9(2)20-4-3-14(19-20)18-15(21)17-11-8-13-12(7-10(11)16)22-5-6-23-13/h3-4,7-9H,5-6H2,1-2H3,(H2,17,18,19,21)
InChIKeyXSOVJNNJJDDHDL-UHFFFAOYSA-N
XLogP3.53
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-propan-2-ylpyrazol-3-yl)urea?
The IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-propan-2-ylpyrazol-3-yl)urea (CID 122148472) is 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-propan-2-ylpyrazol-3-yl)urea.
What is the SMILES notation for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-propan-2-ylpyrazol-3-yl)urea?
The canonical SMILES for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-propan-2-ylpyrazol-3-yl)urea is CC(C)n1ccc(NC(=O)Nc2cc3c(cc2Cl)OCCO3)n1.
What is the InChIKey of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-propan-2-ylpyrazol-3-yl)urea?
The InChIKey is XSOVJNNJJDDHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c1-9(2)20-4-3-14(19-20)18-15(21)17-11-8-13-12(7-10(11)16)22-5-6-23-13/h3-4,7-9H,5-6H2,1-2H3,(H2,17,18,19,21).
What are the key properties of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-propan-2-ylpyrazol-3-yl)urea?
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-propan-2-ylpyrazol-3-yl)urea has a molecular weight of 336.78 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-propan-2-ylpyrazol-3-yl)urea is sourced from PubChem (CID 122148472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).