4-[(1R)-1-[(5-fluoro-1H-pyrazole-4-carbonyl)amino]ethyl]benzoic acid

C13H12FN3O3 — CID 166373079

IUPAC4-[(1R)-1-[(5-fluoro-1H-pyrazole-4-carbonyl)amino]ethyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cn[nH]c1F)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H12FN3O3/c1-7(8-2-4-9(5-3-8)13(19)20)16-12(18)10-6-15-17-11(10)14/h2-7H,1H3,(H,15,17)(H,16,18)(H,19,20)/t7-/m1/s1
InChIKeyMQHKCRDGOMBCCL-SSDOTTSWSA-N
MW277.25 g/mol
LogP1.74
Rot. Bonds4

About 4-[(1R)-1-[(5-fluoro-1H-pyrazole-4-carbonyl)amino]ethyl]benzoic acid

4-[(1R)-1-[(5-fluoro-1H-pyrazole-4-carbonyl)amino]ethyl]benzoic acid (PubChem CID 166373079) has the molecular formula C13H12FN3O3 and a molecular weight of 277.25 g/mol. Its IUPAC name is 4-[(1R)-1-[(5-fluoro-1H-pyrazole-4-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[(5-fluoro-1H-pyrazole-4-carbonyl)amino]ethyl]benzoic acid
PubChem CID166373079
Molecular FormulaC13H12FN3O3
Molecular Weight277.25 g/mol
Exact Mass277.09
IUPAC Name4-[(1R)-1-[(5-fluoro-1H-pyrazole-4-carbonyl)amino]ethyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cn[nH]c1F)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H12FN3O3/c1-7(8-2-4-9(5-3-8)13(19)20)16-12(18)10-6-15-17-11(10)14/h2-7H,1H3,(H,15,17)(H,16,18)(H,19,20)/t7-/m1/s1
InChIKeyMQHKCRDGOMBCCL-SSDOTTSWSA-N
XLogP1.74
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,4-dimethoxyphenyl)-N-[1-(4-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 71824303
4-[(1S)-1-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 166297218
4-chloro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 4780866
4-tert-butyl-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 95795806
4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155529710
4-[1-[[2-[(4-chlorophenoxy)methyl]-5-fluoropyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 75290936
4-[(1S)-1-[[5-chloro-2-(3,4-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 11697738
4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate
CID 161176082
4-[(1S)-1-[[3-(4-fluorophenyl)-2,5-dimethylimidazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175276070
4-[1-[[5-chloro-2-[3-(4-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 67958666
4-[(1R)-1-(methylamino)ethyl]benzoic acid
CID 55276325
4-[(1S)-1-[[5-chloro-2-(4-chloro-3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 11539652

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[(5-fluoro-1H-pyrazole-4-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-[(5-fluoro-1H-pyrazole-4-carbonyl)amino]ethyl]benzoic acid (CID 166373079) is 4-[(1R)-1-[(5-fluoro-1H-pyrazole-4-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-[(5-fluoro-1H-pyrazole-4-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-[(5-fluoro-1H-pyrazole-4-carbonyl)amino]ethyl]benzoic acid is C[C@@H](NC(=O)c1cn[nH]c1F)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1R)-1-[(5-fluoro-1H-pyrazole-4-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is MQHKCRDGOMBCCL-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-7(8-2-4-9(5-3-8)13(19)20)16-12(18)10-6-15-17-11(10)14/h2-7H,1H3,(H,15,17)(H,16,18)(H,19,20)/t7-/m1/s1.
What are the key properties of 4-[(1R)-1-[(5-fluoro-1H-pyrazole-4-carbonyl)amino]ethyl]benzoic acid?
4-[(1R)-1-[(5-fluoro-1H-pyrazole-4-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 277.25 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[(5-fluoro-1H-pyrazole-4-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 166373079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).