1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea

C20H20N4O3 — CID 38205059

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
SMILESO=C(NCCc1ccc(-n2cccn2)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N4O3/c25-20(22-13-16-4-7-18-19(12-16)27-14-26-18)21-10-8-15-2-5-17(6-3-15)24-11-1-9-23-24/h1-7,9,11-12H,8,10,13-14H2,(H2,21,22,25)
InChIKeyQSLRIZSXXCSFFF-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.64
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea (PubChem CID 38205059) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
PubChem CID38205059
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
SMILESO=C(NCCc1ccc(-n2cccn2)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N4O3/c25-20(22-13-16-4-7-18-19(12-16)27-14-26-18)21-10-8-15-2-5-17(6-3-15)24-11-1-9-23-24/h1-7,9,11-12H,8,10,13-14H2,(H2,21,22,25)
InChIKeyQSLRIZSXXCSFFF-UHFFFAOYSA-N
XLogP2.64
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111843330
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 78879228
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyrazol-1-ylphenyl)urea
CID 51116793
1-[(4-methylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 16608929
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-pyrazol-1-ylbenzamide
CID 19701841
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-prop-2-enyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 47140200
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 86925143
2-(1,3-benzodioxol-5-yl)-N-[(2-pyrazol-1-ylphenyl)methyl]acetamide
CID 136579374
5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione
CID 16610811
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 87007320

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea (CID 38205059) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea is O=C(NCCc1ccc(-n2cccn2)cc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea?
The InChIKey is QSLRIZSXXCSFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c25-20(22-13-16-4-7-18-19(12-16)27-14-26-18)21-10-8-15-2-5-17(6-3-15)24-11-1-9-23-24/h1-7,9,11-12H,8,10,13-14H2,(H2,21,22,25).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea has a molecular weight of 364.41 g/mol, XLogP of 2.64, 6 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-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea is sourced from PubChem (CID 38205059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).