1-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea

C18H20N6O4 — CID 118796007

IUPAC1-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea
SMILESCCc1c(C)nn(C)c1NC(=O)NCc1noc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H20N6O4/c1-4-12-10(2)22-24(3)16(12)21-18(25)19-8-15-20-17(28-23-15)11-5-6-13-14(7-11)27-9-26-13/h5-7H,4,8-9H2,1-3H3,(H2,19,21,25)
InChIKeyJKUUCPKZVLJQPH-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.39
Rot. Bonds5

About 1-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea

1-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea (PubChem CID 118796007) has the molecular formula C18H20N6O4 and a molecular weight of 384.40 g/mol. Its IUPAC name is 1-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea
PubChem CID118796007
Molecular FormulaC18H20N6O4
Molecular Weight384.40 g/mol
Exact Mass384.15
IUPAC Name1-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea
SMILESCCc1c(C)nn(C)c1NC(=O)NCc1noc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H20N6O4/c1-4-12-10(2)22-24(3)16(12)21-18(25)19-8-15-20-17(28-23-15)11-5-6-13-14(7-11)27-9-26-13/h5-7H,4,8-9H2,1-3H3,(H2,19,21,25)
InChIKeyJKUUCPKZVLJQPH-UHFFFAOYSA-N
XLogP2.39
TPSA116.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-methoxy-1-methyl-1,2,4-triazole-3-carboxamide
CID 157014661
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 135112950
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxamide
CID 157012402
5-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 83277971
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-[(1R)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 97126062
3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylamino]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 50981196
(2R)-N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 95205301
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]-1-phenylmethanamine
CID 56909311
N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(3-propyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]imidazole-4-carboxamide
CID 53489933
5-(1,3-benzodioxol-5-yl)-3-(imidazol-1-ylmethyl)-1,2,4-oxadiazole
CID 53193097
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
CID 2738946
5-(1,3-benzodioxol-5-yl)-N-[(2-ethoxyphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 83273686

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea?
The IUPAC name of 1-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea (CID 118796007) is 1-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea?
The canonical SMILES for 1-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea is CCc1c(C)nn(C)c1NC(=O)NCc1noc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 1-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea?
The InChIKey is JKUUCPKZVLJQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4/c1-4-12-10(2)22-24(3)16(12)21-18(25)19-8-15-20-17(28-23-15)11-5-6-13-14(7-11)27-9-26-13/h5-7H,4,8-9H2,1-3H3,(H2,19,21,25).
What are the key properties of 1-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea?
1-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea has a molecular weight of 384.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea is sourced from PubChem (CID 118796007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).