5-fluoro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid

C13H14FN3O2 — CID 63672825

IUPAC5-fluoro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
SMILESCC(Cn1cccn1)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H14FN3O2/c1-9(8-17-6-2-5-15-17)16-12-4-3-10(14)7-11(12)13(18)19/h2-7,9,16H,8H2,1H3,(H,18,19)
InChIKeyDKZDBCFGQVTTOQ-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.22
Rot. Bonds5

About 5-fluoro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid

5-fluoro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid (PubChem CID 63672825) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 5-fluoro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
PubChem CID63672825
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name5-fluoro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
SMILESCC(Cn1cccn1)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H14FN3O2/c1-9(8-17-6-2-5-15-17)16-12-4-3-10(14)7-11(12)13(18)19/h2-7,9,16H,8H2,1H3,(H,18,19)
InChIKeyDKZDBCFGQVTTOQ-UHFFFAOYSA-N
XLogP2.22
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-nitro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
CID 61461042
2-chloro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
CID 62945904
4-fluoro-2-hydroxy-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 103829742
5-fluoro-2-(4-phenylbutan-2-ylamino)benzoic acid
CID 63673336
2-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)benzoic acid
CID 60940603
4-bromo-N-(1-pyrazol-1-ylpropan-2-yl)-2-(trifluoromethyl)aniline
CID 65485763
3-(1-pyrazol-1-ylpropan-2-ylamino)pyrazine-2-carboxylic acid
CID 62709836
2,3-difluoro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile
CID 107933491
5-fluoro-2-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 63673161
6-(1-pyrazol-1-ylpropan-2-ylamino)pyridazine-3-carboxamide
CID 79099266
3-(4-fluorophenyl)-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]propanamide
CID 38610317
5-fluoro-N'-hydroxy-2-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide
CID 77031940

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid?
The IUPAC name of 5-fluoro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid (CID 63672825) is 5-fluoro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid?
The canonical SMILES for 5-fluoro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid is CC(Cn1cccn1)Nc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid?
The InChIKey is DKZDBCFGQVTTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-9(8-17-6-2-5-15-17)16-12-4-3-10(14)7-11(12)13(18)19/h2-7,9,16H,8H2,1H3,(H,18,19).
What are the key properties of 5-fluoro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid?
5-fluoro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid has a molecular weight of 263.27 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid is sourced from PubChem (CID 63672825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).