1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-6-carbaldehyde

C17H10F6N2O — CID 172685867

IUPAC1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-6-carbaldehyde
SMILESO=Cc1ccc2cnn(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2c1
InChIInChI=1S/C17H10F6N2O/c18-16(19,20)13-4-3-12(14(6-13)17(21,22)23)8-25-15-5-10(9-26)1-2-11(15)7-24-25/h1-7,9H,8H2
InChIKeyBAJMORKTFGOGKV-UHFFFAOYSA-N
MW372.27 g/mol
LogP4.93
Rot. Bonds3

About 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-6-carbaldehyde

1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-6-carbaldehyde (PubChem CID 172685867) has the molecular formula C17H10F6N2O and a molecular weight of 372.27 g/mol. Its IUPAC name is 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-6-carbaldehyde.

Molecular Properties

Compound Name1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-6-carbaldehyde
PubChem CID172685867
Molecular FormulaC17H10F6N2O
Molecular Weight372.27 g/mol
Exact Mass372.07
IUPAC Name1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-6-carbaldehyde
SMILESO=Cc1ccc2cnn(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2c1
InChIInChI=1S/C17H10F6N2O/c18-16(19,20)13-4-3-12(14(6-13)17(21,22)23)8-25-15-5-10(9-26)1-2-11(15)7-24-25/h1-7,9H,8H2
InChIKeyBAJMORKTFGOGKV-UHFFFAOYSA-N
XLogP4.93
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Thj 2201
CID 91864533
2-(4-((methylamino)methyl)-3-(trifluoromethyl)phenyl)-2H-indazole-7-carboxamide
CID 46226354
1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]indazole-4-carboxamide
CID 58138788
1-(4-Fluorophenyl)-1H-indazole-4-carboxylic acid 3-trifluoromethyl-benzylamide
CID 58138826
N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide
CID 59193828
2-Hydroxyethyl-SP600125
CID 46907248
3-(1H-indazol-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155519342
4-methyl-3-[3-(1-propylpyrazol-4-yl)-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155520706
N-[4-fluoro-3-(1H-indazol-6-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 155537364
4-methyl-3-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155538679
N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-phenyl-1-propan-2-ylindazole-4-carboxamide
CID 155547840
3-[3-(1-ethylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155547874

Frequently Asked Questions

What is the IUPAC name of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-6-carbaldehyde?
The IUPAC name of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-6-carbaldehyde (CID 172685867) is 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-6-carbaldehyde.
What is the SMILES notation for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-6-carbaldehyde?
The canonical SMILES for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-6-carbaldehyde is O=Cc1ccc2cnn(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2c1.
What is the InChIKey of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-6-carbaldehyde?
The InChIKey is BAJMORKTFGOGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N2O/c18-16(19,20)13-4-3-12(14(6-13)17(21,22)23)8-25-15-5-10(9-26)1-2-11(15)7-24-25/h1-7,9H,8H2.
What are the key properties of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-6-carbaldehyde?
1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-6-carbaldehyde has a molecular weight of 372.27 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazole-6-carbaldehyde is sourced from PubChem (CID 172685867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).