1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea

C21H22N4O3 — CID 51325897

IUPAC1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
SMILESCC(NC(=O)NCc1ccccc1Cn1cccn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N4O3/c1-15(16-7-8-19-20(11-16)28-14-27-19)24-21(26)22-12-17-5-2-3-6-18(17)13-25-10-4-9-23-25/h2-11,15H,12-14H2,1H3,(H2,22,24,26)
InChIKeyIJUAKARUVPWEJQ-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.22
Rot. Bonds6

About 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea

1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea (PubChem CID 51325897) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
PubChem CID51325897
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
SMILESCC(NC(=O)NCc1ccccc1Cn1cccn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N4O3/c1-15(16-7-8-19-20(11-16)28-14-27-19)24-21(26)22-12-17-5-2-3-6-18(17)13-25-10-4-9-23-25/h2-11,15H,12-14H2,1H3,(H2,22,24,26)
InChIKeyIJUAKARUVPWEJQ-UHFFFAOYSA-N
XLogP3.22
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631
1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 94029203
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea
CID 27459871
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111845991
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1H-indol-2-ylmethyl)urea
CID 60603738
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55579728
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea
CID 127567236
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]urea
CID 60548780
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111845993
(2R)-2-amino-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 119275741
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[(2S)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide
CID 95279663

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea (CID 51325897) is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea is CC(NC(=O)NCc1ccccc1Cn1cccn1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is IJUAKARUVPWEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-15(16-7-8-19-20(11-16)28-14-27-19)24-21(26)22-12-17-5-2-3-6-18(17)13-25-10-4-9-23-25/h2-11,15H,12-14H2,1H3,(H2,22,24,26).
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea?
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 378.43 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 51325897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).