4-fluoro-3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzoic acid

C13H14FN3O3 — CID 64829970

IUPAC4-fluoro-3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(F)c(NCc2cnn(CCO)c2)c1
InChIInChI=1S/C13H14FN3O3/c14-11-2-1-10(13(19)20)5-12(11)15-6-9-7-16-17(8-9)3-4-18/h1-2,5,7-8,15,18H,3-4,6H2,(H,19,20)
InChIKeyHYCDBMPTCLJZSJ-UHFFFAOYSA-N
MW279.27 g/mol
LogP1.32
Rot. Bonds6

About 4-fluoro-3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzoic acid

4-fluoro-3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzoic acid (PubChem CID 64829970) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 4-fluoro-3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzoic acid
PubChem CID64829970
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name4-fluoro-3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(F)c(NCc2cnn(CCO)c2)c1
InChIInChI=1S/C13H14FN3O3/c14-11-2-1-10(13(19)20)5-12(11)15-6-9-7-16-17(8-9)3-4-18/h1-2,5,7-8,15,18H,3-4,6H2,(H,19,20)
InChIKeyHYCDBMPTCLJZSJ-UHFFFAOYSA-N
XLogP1.32
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2-fluoroanilino)methyl]pyrazol-1-yl]ethanol
CID 64829351
4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid
CID 66398973
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-fluorobenzoic acid
CID 79578895
2-[4-[(4-chloro-2-methylanilino)methyl]pyrazol-1-yl]ethanol
CID 64830927
2-[4-[(4-fluoroanilino)methyl]pyrazol-1-yl]ethanol
CID 64828766
4-[(5-carbamoyl-2-fluoroanilino)methyl]benzoic acid
CID 65348107
4-fluoro-3-(pyrazolo[1,5-a]pyridin-3-ylmethylamino)benzoic acid
CID 63312195
4-fluoro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzoic acid
CID 43787612
2-[4-[[2-methyl-5-(trifluoromethyl)anilino]methyl]pyrazol-1-yl]ethanol
CID 66480146
2-[4-[(2,4-dimethylanilino)methyl]pyrazol-1-yl]ethanol
CID 64829341
3-[(4-cyclopropylphenyl)methylamino]-4-fluorobenzoic acid
CID 79969560
4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 55049553

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzoic acid?
The IUPAC name of 4-fluoro-3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzoic acid (CID 64829970) is 4-fluoro-3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzoic acid is O=C(O)c1ccc(F)c(NCc2cnn(CCO)c2)c1.
What is the InChIKey of 4-fluoro-3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzoic acid?
The InChIKey is HYCDBMPTCLJZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c14-11-2-1-10(13(19)20)5-12(11)15-6-9-7-16-17(8-9)3-4-18/h1-2,5,7-8,15,18H,3-4,6H2,(H,19,20).
What are the key properties of 4-fluoro-3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzoic acid?
4-fluoro-3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzoic acid has a molecular weight of 279.27 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzoic acid is sourced from PubChem (CID 64829970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).