2-[[3-thiophen-2-yl-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde

C20H13F3N2OS — CID 150179705

IUPAC2-[[3-thiophen-2-yl-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde
SMILESO=Cc1ccc2nn(Cc3cccc(-c4cccs4)c3C(F)(F)F)cc2c1
InChIInChI=1S/C20H13F3N2OS/c21-20(22,23)19-14(3-1-4-16(19)18-5-2-8-27-18)10-25-11-15-9-13(12-26)6-7-17(15)24-25/h1-9,11-12H,10H2
InChIKeyFLDRKTFJFRUHOY-UHFFFAOYSA-N
MW386.40 g/mol
LogP5.64
Rot. Bonds4

About 2-[[3-thiophen-2-yl-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde

2-[[3-thiophen-2-yl-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde (PubChem CID 150179705) has the molecular formula C20H13F3N2OS and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-[[3-thiophen-2-yl-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[[3-thiophen-2-yl-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde
PubChem CID150179705
Molecular FormulaC20H13F3N2OS
Molecular Weight386.40 g/mol
Exact Mass386.07
IUPAC Name2-[[3-thiophen-2-yl-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde
SMILESO=Cc1ccc2nn(Cc3cccc(-c4cccs4)c3C(F)(F)F)cc2c1
InChIInChI=1S/C20H13F3N2OS/c21-20(22,23)19-14(3-1-4-16(19)18-5-2-8-27-18)10-25-11-15-9-13(12-26)6-7-17(15)24-25/h1-9,11-12H,10H2
InChIKeyFLDRKTFJFRUHOY-UHFFFAOYSA-N
XLogP5.64
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.40
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 146216715
5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-6H-thieno[2,3-c]pyrrol-4-one
CID 146216751
5-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-6H-thieno[2,3-c]pyrrol-4-one
CID 146216774
5-(1,5-dimethylindazol-6-yl)-N-(2-fluorophenyl)thiophene-2-carboxamide
CID 56848040
N-(2,6-difluorophenyl)-5-(2,5-dimethylindazol-6-yl)thiophene-2-carboxamide
CID 56848088
5-(2,5-dimethylindazol-6-yl)-N-(2-fluorophenyl)thiophene-2-carboxamide
CID 68062150
[3-(3-Fluorophenyl)-1-(methoxymethyl)indazol-5-yl]-thiophen-2-ylmethanone
CID 22260897
[3-(3-Fluorophenyl)-1-(hydroxymethyl)-1h-5-indazolyl](2-thienyl)methanone
CID 22261030
3-[1-(4-Fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-1-thiophen-2-ylpropan-1-one
CID 24937097
1-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]indazole-4-carboxamide
CID 44469385
4-(2-Fluorophenyl)-8-[(1-methylindazol-5-yl)methyl]-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,6,10-tetraen-5-one
CID 51347631
2-[4-(Trifluoromethyl)phenyl]indazole-5-carbaldehyde
CID 57718491

Frequently Asked Questions

What is the IUPAC name of 2-[[3-thiophen-2-yl-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde?
The IUPAC name of 2-[[3-thiophen-2-yl-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde (CID 150179705) is 2-[[3-thiophen-2-yl-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde.
What is the SMILES notation for 2-[[3-thiophen-2-yl-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde?
The canonical SMILES for 2-[[3-thiophen-2-yl-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde is O=Cc1ccc2nn(Cc3cccc(-c4cccs4)c3C(F)(F)F)cc2c1.
What is the InChIKey of 2-[[3-thiophen-2-yl-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde?
The InChIKey is FLDRKTFJFRUHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2OS/c21-20(22,23)19-14(3-1-4-16(19)18-5-2-8-27-18)10-25-11-15-9-13(12-26)6-7-17(15)24-25/h1-9,11-12H,10H2.
What are the key properties of 2-[[3-thiophen-2-yl-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde?
2-[[3-thiophen-2-yl-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde has a molecular weight of 386.40 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-thiophen-2-yl-2-(trifluoromethyl)phenyl]methyl]indazole-5-carbaldehyde is sourced from PubChem (CID 150179705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).