1-[(4-cyanophenyl)methyl]-5-fluoroindazole-3-carboxylic acid

C16H10FN3O2 — CID 66857727

IUPAC1-[(4-cyanophenyl)methyl]-5-fluoroindazole-3-carboxylic acid
SMILESN#Cc1ccc(Cn2nc(C(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C16H10FN3O2/c17-12-5-6-14-13(7-12)15(16(21)22)19-20(14)9-11-3-1-10(8-18)2-4-11/h1-7H,9H2,(H,21,22)
InChIKeyFTLKCBXCALBDAC-UHFFFAOYSA-N
MW295.27 g/mol
LogP2.79
Rot. Bonds3

About 1-[(4-cyanophenyl)methyl]-5-fluoroindazole-3-carboxylic acid

1-[(4-cyanophenyl)methyl]-5-fluoroindazole-3-carboxylic acid (PubChem CID 66857727) has the molecular formula C16H10FN3O2 and a molecular weight of 295.27 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-5-fluoroindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-5-fluoroindazole-3-carboxylic acid
PubChem CID66857727
Molecular FormulaC16H10FN3O2
Molecular Weight295.27 g/mol
Exact Mass295.08
IUPAC Name1-[(4-cyanophenyl)methyl]-5-fluoroindazole-3-carboxylic acid
SMILESN#Cc1ccc(Cn2nc(C(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C16H10FN3O2/c17-12-5-6-14-13(7-12)15(16(21)22)19-20(14)9-11-3-1-10(8-18)2-4-11/h1-7H,9H2,(H,21,22)
InChIKeyFTLKCBXCALBDAC-UHFFFAOYSA-N
XLogP2.79
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-cyanophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylic acid
CID 82589444
1-[(3-fluorophenyl)methyl]indazole-3-carboxylic acid
CID 63106124
1-[(2-chloro-4-fluorophenyl)methyl]-6-(fluoromethyl)indazole-3-carboxylic acid
CID 66871881
N-benzyl-1-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoroindazole-3-carboxamide
CID 141202072
1-[(4-phenylphenyl)methyl]indazole-3-carboxylic acid
CID 11515406
1-[(4-chloro-2-fluorophenyl)methyl]-6-fluoroindazole-3-carboxylic acid
CID 66888571
1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-3-oxocyclopentyl]amino]butan-2-yl]-6-fluoroindazole-3-carboxamide
CID 58124749
5-chloro-1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]indazole-3-carboxamide
CID 58124330
1-benzyl-4,6-difluoro-5-methoxyindazole-3-carboxylic acid
CID 174533299
1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541853
2-[(4-cyanophenyl)methoxy]-4-fluorobenzoic acid
CID 107014369
N-(4-cyanophenyl)sulfonyl-1-[[4-(difluoromethoxy)phenyl]methyl]indazole-3-carboxamide
CID 166984505

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-5-fluoroindazole-3-carboxylic acid?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-5-fluoroindazole-3-carboxylic acid (CID 66857727) is 1-[(4-cyanophenyl)methyl]-5-fluoroindazole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-5-fluoroindazole-3-carboxylic acid?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-5-fluoroindazole-3-carboxylic acid is N#Cc1ccc(Cn2nc(C(=O)O)c3cc(F)ccc32)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-5-fluoroindazole-3-carboxylic acid?
The InChIKey is FTLKCBXCALBDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O2/c17-12-5-6-14-13(7-12)15(16(21)22)19-20(14)9-11-3-1-10(8-18)2-4-11/h1-7H,9H2,(H,21,22).
What are the key properties of 1-[(4-cyanophenyl)methyl]-5-fluoroindazole-3-carboxylic acid?
1-[(4-cyanophenyl)methyl]-5-fluoroindazole-3-carboxylic acid has a molecular weight of 295.27 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-5-fluoroindazole-3-carboxylic acid is sourced from PubChem (CID 66857727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).