5-methyl-2-[2-(2-methylpyrazol-3-yl)propan-2-yl]-4-[4-(3-propan-2-yl-1,2-oxazol-5-yl)butan-2-yl]-1,2-oxazol-2-ium

C21H31N4O2+ — CID 174332999

IUPAC5-methyl-2-[2-(2-methylpyrazol-3-yl)propan-2-yl]-4-[4-(3-propan-2-yl-1,2-oxazol-5-yl)butan-2-yl]-1,2-oxazol-2-ium
SMILESCc1o[n+](C(C)(C)c2ccnn2C)cc1C(C)CCc1cc(C(C)C)no1
InChIInChI=1S/C21H31N4O2/c1-14(2)19-12-17(26-23-19)9-8-15(3)18-13-25(27-16(18)4)21(5,6)20-10-11-22-24(20)7/h10-15H,8-9H2,1-7H3/q+1
InChIKeySCFUNEFHQRUTDI-UHFFFAOYSA-N
MW371.51 g/mol
LogP4.24
Rot. Bonds7

About 5-methyl-2-[2-(2-methylpyrazol-3-yl)propan-2-yl]-4-[4-(3-propan-2-yl-1,2-oxazol-5-yl)butan-2-yl]-1,2-oxazol-2-ium

5-methyl-2-[2-(2-methylpyrazol-3-yl)propan-2-yl]-4-[4-(3-propan-2-yl-1,2-oxazol-5-yl)butan-2-yl]-1,2-oxazol-2-ium (PubChem CID 174332999) has the molecular formula C21H31N4O2+ and a molecular weight of 371.51 g/mol. Its IUPAC name is 5-methyl-2-[2-(2-methylpyrazol-3-yl)propan-2-yl]-4-[4-(3-propan-2-yl-1,2-oxazol-5-yl)butan-2-yl]-1,2-oxazol-2-ium.

Molecular Properties

Compound Name5-methyl-2-[2-(2-methylpyrazol-3-yl)propan-2-yl]-4-[4-(3-propan-2-yl-1,2-oxazol-5-yl)butan-2-yl]-1,2-oxazol-2-ium
PubChem CID174332999
Molecular FormulaC21H31N4O2+
Molecular Weight371.51 g/mol
Exact Mass371.24
IUPAC Name5-methyl-2-[2-(2-methylpyrazol-3-yl)propan-2-yl]-4-[4-(3-propan-2-yl-1,2-oxazol-5-yl)butan-2-yl]-1,2-oxazol-2-ium
SMILESCc1o[n+](C(C)(C)c2ccnn2C)cc1C(C)CCc1cc(C(C)C)no1
InChIInChI=1S/C21H31N4O2/c1-14(2)19-12-17(26-23-19)9-8-15(3)18-13-25(27-16(18)4)21(5,6)20-10-11-22-24(20)7/h10-15H,8-9H2,1-7H3/q+1
InChIKeySCFUNEFHQRUTDI-UHFFFAOYSA-N
XLogP4.24
TPSA60.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-(2-methylpyrazol-3-yl)propan-2-yl]-4-[4-(3-propan-2-yl-1,2-oxazol-5-yl)butan-2-yl]-1,2-oxazol-2-ium?
The IUPAC name of 5-methyl-2-[2-(2-methylpyrazol-3-yl)propan-2-yl]-4-[4-(3-propan-2-yl-1,2-oxazol-5-yl)butan-2-yl]-1,2-oxazol-2-ium (CID 174332999) is 5-methyl-2-[2-(2-methylpyrazol-3-yl)propan-2-yl]-4-[4-(3-propan-2-yl-1,2-oxazol-5-yl)butan-2-yl]-1,2-oxazol-2-ium.
What is the SMILES notation for 5-methyl-2-[2-(2-methylpyrazol-3-yl)propan-2-yl]-4-[4-(3-propan-2-yl-1,2-oxazol-5-yl)butan-2-yl]-1,2-oxazol-2-ium?
The canonical SMILES for 5-methyl-2-[2-(2-methylpyrazol-3-yl)propan-2-yl]-4-[4-(3-propan-2-yl-1,2-oxazol-5-yl)butan-2-yl]-1,2-oxazol-2-ium is Cc1o[n+](C(C)(C)c2ccnn2C)cc1C(C)CCc1cc(C(C)C)no1.
What is the InChIKey of 5-methyl-2-[2-(2-methylpyrazol-3-yl)propan-2-yl]-4-[4-(3-propan-2-yl-1,2-oxazol-5-yl)butan-2-yl]-1,2-oxazol-2-ium?
The InChIKey is SCFUNEFHQRUTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N4O2/c1-14(2)19-12-17(26-23-19)9-8-15(3)18-13-25(27-16(18)4)21(5,6)20-10-11-22-24(20)7/h10-15H,8-9H2,1-7H3/q+1.
What are the key properties of 5-methyl-2-[2-(2-methylpyrazol-3-yl)propan-2-yl]-4-[4-(3-propan-2-yl-1,2-oxazol-5-yl)butan-2-yl]-1,2-oxazol-2-ium?
5-methyl-2-[2-(2-methylpyrazol-3-yl)propan-2-yl]-4-[4-(3-propan-2-yl-1,2-oxazol-5-yl)butan-2-yl]-1,2-oxazol-2-ium has a molecular weight of 371.51 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(2-methylpyrazol-3-yl)propan-2-yl]-4-[4-(3-propan-2-yl-1,2-oxazol-5-yl)butan-2-yl]-1,2-oxazol-2-ium is sourced from PubChem (CID 174332999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).