1-(1,3-benzodioxol-5-yl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea

C17H20N4O3 — CID 71808368

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea
SMILESCn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2
InChIInChI=1S/C17H20N4O3/c1-21-14-5-3-2-4-12(14)13(20-21)9-18-17(22)19-11-6-7-15-16(8-11)24-10-23-15/h6-8H,2-5,9-10H2,1H3,(H2,18,19,22)
InChIKeyRBCHOEGCNHWHMP-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.35
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea

1-(1,3-benzodioxol-5-yl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea (PubChem CID 71808368) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea
PubChem CID71808368
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea
SMILESCn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2
InChIInChI=1S/C17H20N4O3/c1-21-14-5-3-2-4-12(14)13(20-21)9-18-17(22)19-11-6-7-15-16(8-11)24-10-23-15/h6-8H,2-5,9-10H2,1H3,(H2,18,19,22)
InChIKeyRBCHOEGCNHWHMP-UHFFFAOYSA-N
XLogP2.35
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-yl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ylethyl)urea
CID 6470232
1-(1,3-benzodioxol-5-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea
CID 131898339
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(1,3-benzodioxol-5-yl)-3-[[4-[(1R)-1-hydroxyethyl]phenyl]methyl]urea
CID 94504177
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 17249590
1-(1,3-benzodioxol-5-yl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea
CID 23609356
1-(1,3-benzodioxol-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
CID 51290813
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea
CID 51168538
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
CID 108895209
1-(1,3-benzodioxol-5-yl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea
CID 122276988

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea (CID 71808368) is 1-(1,3-benzodioxol-5-yl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea is Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea?
The InChIKey is RBCHOEGCNHWHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-21-14-5-3-2-4-12(14)13(20-21)9-18-17(22)19-11-6-7-15-16(8-11)24-10-23-15/h6-8H,2-5,9-10H2,1H3,(H2,18,19,22).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea has a molecular weight of 328.37 g/mol, XLogP of 2.35, 3 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-yl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea is sourced from PubChem (CID 71808368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).