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

C13H14N4O3 — CID 978143

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCn1cc(CNC(=O)Nc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C13H14N4O3/c1-17-7-9(6-15-17)5-14-13(18)16-10-2-3-11-12(4-10)20-8-19-11/h2-4,6-7H,5,8H2,1H3,(H2,14,16,18)
InChIKeyHEDNCCOIFUVCAI-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.47
Rot. Bonds3

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

1-(1,3-benzodioxol-5-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 978143) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea
PubChem CID978143
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCn1cc(CNC(=O)Nc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C13H14N4O3/c1-17-7-9(6-15-17)5-14-13(18)16-10-2-3-11-12(4-10)20-8-19-11/h2-4,6-7H,5,8H2,1H3,(H2,14,16,18)
InChIKeyHEDNCCOIFUVCAI-UHFFFAOYSA-N
XLogP1.47
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-Benzodioxol-5-yl)-3-(3-pyridinylmethyl)urea
CID 971608
N-1,3-benzodioxol-5-yl-N'-[1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)ethyl]urea
CID 2955517
N-1,3-benzodioxol-5-yl-N'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea
CID 16193421
N-1,3-benzodioxol-5-yl-N'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]urea
CID 16193459
N-(1,3-benzodioxol-5-yl)-3-pyrazol-1-ylpropanamide
CID 24790928
1-(1,3-Benzodioxol-5-yl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]urea
CID 970527
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-(1-ethylpyrazol-4-yl)urea
CID 72153113
N-(2H-1,3-Benzodioxol-5-YL)-3-(3-methyl-1H-pyrazol-1-YL)propanamide
CID 24790951
N-1,3-benzodioxol-5-yl-N'-(4-pyridinylmethyl)urea
CID 6466164
1-(1,3-Benzodioxol-5-yl)-3-(1-pyridin-4-ylethyl)urea
CID 6466917
N-(3,4-dimethoxyphenyl)-3-(1H-pyrazol-1-yl)propanamide
CID 16034568
N-(benzo[d][1,3]dioxol-5-yl)-3-(1-(tert-butyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)propanamide
CID 16882057

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea (CID 978143) is 1-(1,3-benzodioxol-5-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea is Cn1cc(CNC(=O)Nc2ccc3c(c2)OCO3)cn1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
The InChIKey is HEDNCCOIFUVCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-17-7-9(6-15-17)5-14-13(18)16-10-2-3-11-12(4-10)20-8-19-11/h2-4,6-7H,5,8H2,1H3,(H2,14,16,18).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 274.28 g/mol, XLogP of 1.47, 3 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)methyl]urea is sourced from PubChem (CID 978143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).