1-(3-methoxypropyl)-3-(trifluoromethyl)indazole-6-carbaldehyde

C13H13F3N2O2 — CID 59494602

IUPAC1-(3-methoxypropyl)-3-(trifluoromethyl)indazole-6-carbaldehyde
SMILESCOCCCn1nc(C(F)(F)F)c2ccc(C=O)cc21
InChIInChI=1S/C13H13F3N2O2/c1-20-6-2-5-18-11-7-9(8-19)3-4-10(11)12(17-18)13(14,15)16/h3-4,7-8H,2,5-6H2,1H3
InChIKeyIOPJJZMWVARNFH-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.90
Rot. Bonds5

About 1-(3-methoxypropyl)-3-(trifluoromethyl)indazole-6-carbaldehyde

1-(3-methoxypropyl)-3-(trifluoromethyl)indazole-6-carbaldehyde (PubChem CID 59494602) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(trifluoromethyl)indazole-6-carbaldehyde.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(trifluoromethyl)indazole-6-carbaldehyde
PubChem CID59494602
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name1-(3-methoxypropyl)-3-(trifluoromethyl)indazole-6-carbaldehyde
SMILESCOCCCn1nc(C(F)(F)F)c2ccc(C=O)cc21
InChIInChI=1S/C13H13F3N2O2/c1-20-6-2-5-18-11-7-9(8-19)3-4-10(11)12(17-18)13(14,15)16/h3-4,7-8H,2,5-6H2,1H3
InChIKeyIOPJJZMWVARNFH-UHFFFAOYSA-N
XLogP2.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-(trifluoromethyl)indazole-6-carbaldehyde?
The IUPAC name of 1-(3-methoxypropyl)-3-(trifluoromethyl)indazole-6-carbaldehyde (CID 59494602) is 1-(3-methoxypropyl)-3-(trifluoromethyl)indazole-6-carbaldehyde.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(trifluoromethyl)indazole-6-carbaldehyde?
The canonical SMILES for 1-(3-methoxypropyl)-3-(trifluoromethyl)indazole-6-carbaldehyde is COCCCn1nc(C(F)(F)F)c2ccc(C=O)cc21.
What is the InChIKey of 1-(3-methoxypropyl)-3-(trifluoromethyl)indazole-6-carbaldehyde?
The InChIKey is IOPJJZMWVARNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-20-6-2-5-18-11-7-9(8-19)3-4-10(11)12(17-18)13(14,15)16/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of 1-(3-methoxypropyl)-3-(trifluoromethyl)indazole-6-carbaldehyde?
1-(3-methoxypropyl)-3-(trifluoromethyl)indazole-6-carbaldehyde has a molecular weight of 286.25 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(trifluoromethyl)indazole-6-carbaldehyde is sourced from PubChem (CID 59494602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).