1-(1,3-benzodioxol-4-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea

C17H22N4O3 — CID 71938098

IUPAC1-(1,3-benzodioxol-4-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
SMILESCc1cc(C)n(CCCNC(=O)NCc2cccc3c2OCO3)n1
InChIInChI=1S/C17H22N4O3/c1-12-9-13(2)21(20-12)8-4-7-18-17(22)19-10-14-5-3-6-15-16(14)24-11-23-15/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H2,18,19,22)
InChIKeyBAFADSGOFQBOSI-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.12
Rot. Bonds6

About 1-(1,3-benzodioxol-4-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea

1-(1,3-benzodioxol-4-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea (PubChem CID 71938098) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-4-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-4-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
PubChem CID71938098
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name1-(1,3-benzodioxol-4-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
SMILESCc1cc(C)n(CCCNC(=O)NCc2cccc3c2OCO3)n1
InChIInChI=1S/C17H22N4O3/c1-12-9-13(2)21(20-12)8-4-7-18-17(22)19-10-14-5-3-6-15-16(14)24-11-23-15/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H2,18,19,22)
InChIKeyBAFADSGOFQBOSI-UHFFFAOYSA-N
XLogP2.12
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19332430
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methoxyphenyl)methyl]urea
CID 38159279
2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid
CID 113363032
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]urea
CID 78832409
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111426633
1-[2-(3-chlorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 86914201
1-cyclobutyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 113233160
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(methanesulfonamido)ethyl]urea
CID 86993163
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 8559427
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
1-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 114538459

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-4-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-4-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea (CID 71938098) is 1-(1,3-benzodioxol-4-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-4-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-4-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea is Cc1cc(C)n(CCCNC(=O)NCc2cccc3c2OCO3)n1.
What is the InChIKey of 1-(1,3-benzodioxol-4-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
The InChIKey is BAFADSGOFQBOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-12-9-13(2)21(20-12)8-4-7-18-17(22)19-10-14-5-3-6-15-16(14)24-11-23-15/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(1,3-benzodioxol-4-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
1-(1,3-benzodioxol-4-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea has a molecular weight of 330.39 g/mol, XLogP of 2.12, 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-4-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea is sourced from PubChem (CID 71938098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).