4-(4-chlorobutyl)-7-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-c][1,3]oxazol-7-ium-6-one

C15H20ClN2O2+ — CID 67835431

IUPAC4-(4-chlorobutyl)-7-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-c][1,3]oxazol-7-ium-6-one
SMILESO=C1OC(CCCCCl)C2CCN[N+]12c1ccccc1
InChIInChI=1S/C15H20ClN2O2/c16-10-5-4-8-14-13-9-11-17-18(13,15(19)20-14)12-6-2-1-3-7-12/h1-3,6-7,13-14,17H,4-5,8-11H2/q+1
InChIKeyDAGMSJGDAAOZTH-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.20
Rot. Bonds5

About 4-(4-chlorobutyl)-7-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-c][1,3]oxazol-7-ium-6-one

4-(4-chlorobutyl)-7-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-c][1,3]oxazol-7-ium-6-one (PubChem CID 67835431) has the molecular formula C15H20ClN2O2+ and a molecular weight of 295.79 g/mol. Its IUPAC name is 4-(4-chlorobutyl)-7-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-c][1,3]oxazol-7-ium-6-one.

Molecular Properties

Compound Name4-(4-chlorobutyl)-7-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-c][1,3]oxazol-7-ium-6-one
PubChem CID67835431
Molecular FormulaC15H20ClN2O2+
Molecular Weight295.79 g/mol
Exact Mass295.12
IUPAC Name4-(4-chlorobutyl)-7-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-c][1,3]oxazol-7-ium-6-one
SMILESO=C1OC(CCCCCl)C2CCN[N+]12c1ccccc1
InChIInChI=1S/C15H20ClN2O2/c16-10-5-4-8-14-13-9-11-17-18(13,15(19)20-14)12-6-2-1-3-7-12/h1-3,6-7,13-14,17H,4-5,8-11H2/q+1
InChIKeyDAGMSJGDAAOZTH-UHFFFAOYSA-N
XLogP3.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobutyl)-7-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-c][1,3]oxazol-7-ium-6-one?
The IUPAC name of 4-(4-chlorobutyl)-7-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-c][1,3]oxazol-7-ium-6-one (CID 67835431) is 4-(4-chlorobutyl)-7-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-c][1,3]oxazol-7-ium-6-one.
What is the SMILES notation for 4-(4-chlorobutyl)-7-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-c][1,3]oxazol-7-ium-6-one?
The canonical SMILES for 4-(4-chlorobutyl)-7-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-c][1,3]oxazol-7-ium-6-one is O=C1OC(CCCCCl)C2CCN[N+]12c1ccccc1.
What is the InChIKey of 4-(4-chlorobutyl)-7-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-c][1,3]oxazol-7-ium-6-one?
The InChIKey is DAGMSJGDAAOZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN2O2/c16-10-5-4-8-14-13-9-11-17-18(13,15(19)20-14)12-6-2-1-3-7-12/h1-3,6-7,13-14,17H,4-5,8-11H2/q+1.
What are the key properties of 4-(4-chlorobutyl)-7-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-c][1,3]oxazol-7-ium-6-one?
4-(4-chlorobutyl)-7-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-c][1,3]oxazol-7-ium-6-one has a molecular weight of 295.79 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobutyl)-7-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-c][1,3]oxazol-7-ium-6-one is sourced from PubChem (CID 67835431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).