3-[3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide

C18H17N3O3 — CID 24817254

IUPAC3-[3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide
SMILESCc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCC(N)=O)cc1
InChIInChI=1S/C18H17N3O3/c1-12-6-8-13(9-7-12)18(23)17-14-4-2-3-5-15(14)21(24)20(17)11-10-16(19)22/h2-9H,10-11H2,1H3,(H2,19,22)
InChIKeyFSPIJWMTJVRVQG-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.69
Rot. Bonds5

About 3-[3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide

3-[3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide (PubChem CID 24817254) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-[3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide.

Molecular Properties

Compound Name3-[3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide
PubChem CID24817254
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name3-[3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide
SMILESCc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCC(N)=O)cc1
InChIInChI=1S/C18H17N3O3/c1-12-6-8-13(9-7-12)18(23)17-14-4-2-3-5-15(14)21(24)20(17)11-10-16(19)22/h2-9H,10-11H2,1H3,(H2,19,22)
InChIKeyFSPIJWMTJVRVQG-UHFFFAOYSA-N
XLogP1.69
TPSA92.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide?
The IUPAC name of 3-[3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide (CID 24817254) is 3-[3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide.
What is the SMILES notation for 3-[3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide?
The canonical SMILES for 3-[3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide is Cc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCC(N)=O)cc1.
What is the InChIKey of 3-[3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide?
The InChIKey is FSPIJWMTJVRVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-12-6-8-13(9-7-12)18(23)17-14-4-2-3-5-15(14)21(24)20(17)11-10-16(19)22/h2-9H,10-11H2,1H3,(H2,19,22).
What are the key properties of 3-[3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide?
3-[3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide has a molecular weight of 323.35 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylbenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide is sourced from PubChem (CID 24817254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).