3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propanamide

C19H16F3N3O3 — CID 24817263

IUPAC3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propanamide
SMILESCc1ccc(C(=O)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n2CCC(N)=O)cc1
InChIInChI=1S/C19H16F3N3O3/c1-11-2-4-12(5-3-11)18(27)17-14-7-6-13(19(20,21)22)10-15(14)25(28)24(17)9-8-16(23)26/h2-7,10H,8-9H2,1H3,(H2,23,26)
InChIKeyUFBRKDBPUYJMOK-UHFFFAOYSA-N
MW391.35 g/mol
LogP2.71
Rot. Bonds5

About 3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propanamide

3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propanamide (PubChem CID 24817263) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is 3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propanamide.

Molecular Properties

Compound Name3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propanamide
PubChem CID24817263
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Name3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propanamide
SMILESCc1ccc(C(=O)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n2CCC(N)=O)cc1
InChIInChI=1S/C19H16F3N3O3/c1-11-2-4-12(5-3-11)18(27)17-14-7-6-13(19(20,21)22)10-15(14)25(28)24(17)9-8-16(23)26/h2-7,10H,8-9H2,1H3,(H2,23,26)
InChIKeyUFBRKDBPUYJMOK-UHFFFAOYSA-N
XLogP2.71
TPSA92.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 52.71
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-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propanamide?
The IUPAC name of 3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propanamide (CID 24817263) is 3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propanamide.
What is the SMILES notation for 3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propanamide?
The canonical SMILES for 3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propanamide is Cc1ccc(C(=O)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n2CCC(N)=O)cc1.
What is the InChIKey of 3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propanamide?
The InChIKey is UFBRKDBPUYJMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c1-11-2-4-12(5-3-11)18(27)17-14-7-6-13(19(20,21)22)10-15(14)25(28)24(17)9-8-16(23)26/h2-7,10H,8-9H2,1H3,(H2,23,26).
What are the key properties of 3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propanamide?
3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propanamide has a molecular weight of 391.35 g/mol, XLogP of 2.71, 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-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propanamide is sourced from PubChem (CID 24817263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).