1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyethyl)urea

C16H20N4O4 — CID 90622776

IUPAC1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)Nc1cnn(CC2COc3ccccc3O2)c1
InChIInChI=1S/C16H20N4O4/c1-22-7-6-17-16(21)19-12-8-18-20(9-12)10-13-11-23-14-4-2-3-5-15(14)24-13/h2-5,8-9,13H,6-7,10-11H2,1H3,(H2,17,19,21)
InChIKeyVBGLJFRTFBVKGQ-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.49
Rot. Bonds6

About 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyethyl)urea

1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyethyl)urea (PubChem CID 90622776) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyethyl)urea
PubChem CID90622776
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)Nc1cnn(CC2COc3ccccc3O2)c1
InChIInChI=1S/C16H20N4O4/c1-22-7-6-17-16(21)19-12-8-18-20(9-12)10-13-11-23-14-4-2-3-5-15(14)24-13/h2-5,8-9,13H,6-7,10-11H2,1H3,(H2,17,19,21)
InChIKeyVBGLJFRTFBVKGQ-UHFFFAOYSA-N
XLogP1.49
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylurea
CID 90622743
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-methoxybenzamide
CID 90622553
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)urea
CID 99876023
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-methoxybenzamide
CID 90622552
1-(1,3-benzodioxol-5-yl)-3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea
CID 99876004
1-benzhydryl-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea
CID 99876035
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide
CID 99883314
2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide
CID 90622570
2-cyclopropyl-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]acetamide
CID 90622725
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-4-carboxamide
CID 99875862
4-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]butanamide
CID 90622542
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylpropanamide
CID 90622617

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyethyl)urea (CID 90622776) is 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyethyl)urea is COCCNC(=O)Nc1cnn(CC2COc3ccccc3O2)c1.
What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyethyl)urea?
The InChIKey is VBGLJFRTFBVKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-22-7-6-17-16(21)19-12-8-18-20(9-12)10-13-11-23-14-4-2-3-5-15(14)24-13/h2-5,8-9,13H,6-7,10-11H2,1H3,(H2,17,19,21).
What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyethyl)urea?
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyethyl)urea has a molecular weight of 332.36 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 90622776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).