3-[1-(4-fluoroanilino)ethenyl]-1H-indazole-5-carboxylic acid

C16H12FN3O2 — CID 129198300

IUPAC3-[1-(4-fluoroanilino)ethenyl]-1H-indazole-5-carboxylic acid
SMILESC=C(Nc1ccc(F)cc1)c1n[nH]c2ccc(C(=O)O)cc12
InChIInChI=1S/C16H12FN3O2/c1-9(18-12-5-3-11(17)4-6-12)15-13-8-10(16(21)22)2-7-14(13)19-20-15/h2-8,18H,1H2,(H,19,20)(H,21,22)
InChIKeyNREDNCCPILLEKQ-UHFFFAOYSA-N
MW297.29 g/mol
LogP3.48
Rot. Bonds4

About 3-[1-(4-fluoroanilino)ethenyl]-1H-indazole-5-carboxylic acid

3-[1-(4-fluoroanilino)ethenyl]-1H-indazole-5-carboxylic acid (PubChem CID 129198300) has the molecular formula C16H12FN3O2 and a molecular weight of 297.29 g/mol. Its IUPAC name is 3-[1-(4-fluoroanilino)ethenyl]-1H-indazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-fluoroanilino)ethenyl]-1H-indazole-5-carboxylic acid
PubChem CID129198300
Molecular FormulaC16H12FN3O2
Molecular Weight297.29 g/mol
Exact Mass297.09
IUPAC Name3-[1-(4-fluoroanilino)ethenyl]-1H-indazole-5-carboxylic acid
SMILESC=C(Nc1ccc(F)cc1)c1n[nH]c2ccc(C(=O)O)cc12
InChIInChI=1S/C16H12FN3O2/c1-9(18-12-5-3-11(17)4-6-12)15-13-8-10(16(21)22)2-7-14(13)19-20-15/h2-8,18H,1H2,(H,19,20)(H,21,22)
InChIKeyNREDNCCPILLEKQ-UHFFFAOYSA-N
XLogP3.48
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[6-(2-Chloro-phenylamino)-1H-indazol-3-yl]-benzoic acid
CID 10215642
4-(1H-indazol-3-yl)benzoic acid
CID 68765349
MEK4-IN-6ff
CID 155410731
3-(6-fluoro-1H-indazol-3-yl)benzoic acid
CID 164610505
1H-Indazole-5-carboxylic acid
CID 4248454
methyl 4-(1H-indazole-3-amido)benzoate
CID 9413573
5-Fluoro-1,4-dihydro-1-(1H-indazol-5-ylmethyl)-4-oxo-3-quinolinecarboxylic acid
CID 54583614
1-(4,4-Difluorocyclohexyl)-3-propylindazole-5-carboxylic acid
CID 168273954
ethyl 3-(1H-indazol-3-yl)benzoate
CID 44451630
3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]benzoic acid
CID 130335349
4-[5-(trifluoromethyl)-1H-indazol-3-yl]benzoic acid
CID 155410758
3-(1-Benzylindazol-3-yl)benzoic acid
CID 11034818

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluoroanilino)ethenyl]-1H-indazole-5-carboxylic acid?
The IUPAC name of 3-[1-(4-fluoroanilino)ethenyl]-1H-indazole-5-carboxylic acid (CID 129198300) is 3-[1-(4-fluoroanilino)ethenyl]-1H-indazole-5-carboxylic acid.
What is the SMILES notation for 3-[1-(4-fluoroanilino)ethenyl]-1H-indazole-5-carboxylic acid?
The canonical SMILES for 3-[1-(4-fluoroanilino)ethenyl]-1H-indazole-5-carboxylic acid is C=C(Nc1ccc(F)cc1)c1n[nH]c2ccc(C(=O)O)cc12.
What is the InChIKey of 3-[1-(4-fluoroanilino)ethenyl]-1H-indazole-5-carboxylic acid?
The InChIKey is NREDNCCPILLEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O2/c1-9(18-12-5-3-11(17)4-6-12)15-13-8-10(16(21)22)2-7-14(13)19-20-15/h2-8,18H,1H2,(H,19,20)(H,21,22).
What are the key properties of 3-[1-(4-fluoroanilino)ethenyl]-1H-indazole-5-carboxylic acid?
3-[1-(4-fluoroanilino)ethenyl]-1H-indazole-5-carboxylic acid has a molecular weight of 297.29 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluoroanilino)ethenyl]-1H-indazole-5-carboxylic acid is sourced from PubChem (CID 129198300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).