1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea

C20H20N4O3 — CID 108813151

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
SMILESCn1nc(NC(=O)NCC2COc3ccccc3O2)cc1-c1ccccc1
InChIInChI=1S/C20H20N4O3/c1-24-16(14-7-3-2-4-8-14)11-19(23-24)22-20(25)21-12-15-13-26-17-9-5-6-10-18(17)27-15/h2-11,15H,12-13H2,1H3,(H2,21,22,23,25)
InChIKeyFLTRHCMTLASRJB-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.05
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea (PubChem CID 108813151) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
PubChem CID108813151
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
SMILESCn1nc(NC(=O)NCC2COc3ccccc3O2)cc1-c1ccccc1
InChIInChI=1S/C20H20N4O3/c1-24-16(14-7-3-2-4-8-14)11-19(23-24)22-20(25)21-12-15-13-26-17-9-5-6-10-18(17)27-15/h2-11,15H,12-13H2,1H3,(H2,21,22,23,25)
InChIKeyFLTRHCMTLASRJB-UHFFFAOYSA-N
XLogP3.05
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 38230150
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1-ethyltriazol-4-yl)urea
CID 97286687
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyphenyl)urea
CID 51168449
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-phenylethyl)urea
CID 51290930
1-benzamido-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea
CID 38169413
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1,3,5-trimethylpyrazol-4-yl)oxamide
CID 51971488
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea
CID 46990495
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,2-oxazol-5-yl)urea
CID 108814200
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-iodophenyl)urea
CID 108869065
4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoic acid
CID 108813013
1-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 108870211

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea (CID 108813151) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea is Cn1nc(NC(=O)NCC2COc3ccccc3O2)cc1-c1ccccc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea?
The InChIKey is FLTRHCMTLASRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-24-16(14-7-3-2-4-8-14)11-19(23-24)22-20(25)21-12-15-13-26-17-9-5-6-10-18(17)27-15/h2-11,15H,12-13H2,1H3,(H2,21,22,23,25).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea has a molecular weight of 364.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea is sourced from PubChem (CID 108813151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).