1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea

C17H28N4O2 — CID 71870678

IUPAC1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
SMILESCCOC1CC(NC(=O)NCCCc2cn[nH]c2C)C12CCC2
InChIInChI=1S/C17H28N4O2/c1-3-23-15-10-14(17(15)7-5-8-17)20-16(22)18-9-4-6-13-11-19-21-12(13)2/h11,14-15H,3-10H2,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyDLUTWKGTXGKFOX-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.30
Rot. Bonds7

About 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea

1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea (PubChem CID 71870678) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea.

Molecular Properties

Compound Name1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
PubChem CID71870678
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
SMILESCCOC1CC(NC(=O)NCCCc2cn[nH]c2C)C12CCC2
InChIInChI=1S/C17H28N4O2/c1-3-23-15-10-14(17(15)7-5-8-17)20-16(22)18-9-4-6-13-11-19-21-12(13)2/h11,14-15H,3-10H2,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyDLUTWKGTXGKFOX-UHFFFAOYSA-N
XLogP2.30
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea?
The IUPAC name of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea (CID 71870678) is 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea.
What is the SMILES notation for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea?
The canonical SMILES for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea is CCOC1CC(NC(=O)NCCCc2cn[nH]c2C)C12CCC2.
What is the InChIKey of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea?
The InChIKey is DLUTWKGTXGKFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-3-23-15-10-14(17(15)7-5-8-17)20-16(22)18-9-4-6-13-11-19-21-12(13)2/h11,14-15H,3-10H2,1-2H3,(H,19,21)(H2,18,20,22).
What are the key properties of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea?
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea has a molecular weight of 320.44 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea is sourced from PubChem (CID 71870678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).