3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]-ethylamino]propanoic acid

C17H20FN3O3 — CID 119191017

IUPAC3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(-n2nc(C)cc2C)c(F)c1
InChIInChI=1S/C17H20FN3O3/c1-4-20(8-7-16(22)23)17(24)13-5-6-15(14(18)10-13)21-12(3)9-11(2)19-21/h5-6,9-10H,4,7-8H2,1-3H3,(H,22,23)
InChIKeySZHZQFGLJSFOPI-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.57
Rot. Bonds6

About 3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]-ethylamino]propanoic acid

3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]-ethylamino]propanoic acid (PubChem CID 119191017) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is 3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]-ethylamino]propanoic acid
PubChem CID119191017
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(-n2nc(C)cc2C)c(F)c1
InChIInChI=1S/C17H20FN3O3/c1-4-20(8-7-16(22)23)17(24)13-5-6-15(14(18)10-13)21-12(3)9-11(2)19-21/h5-6,9-10H,4,7-8H2,1-3H3,(H,22,23)
InChIKeySZHZQFGLJSFOPI-UHFFFAOYSA-N
XLogP2.57
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249379
N-(2-amino-2-methylpropyl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide
CID 119630697
3-[ethyl-(3-fluoro-4-methoxybenzoyl)amino]propanoic acid
CID 54898966
3-[ethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 61006685
N-(3-aminobutyl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide
CID 119499692
3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979
4-(3,5-dimethylpyrazol-1-yl)-N-[[3-(ethylcarbamoyl)phenyl]methyl]-3-fluorobenzamide
CID 99122333
2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid
CID 119188115
3-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-ethylamino]propanoic acid
CID 120516669
(2S)-2-cyano-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-N-methyl-3-oxopropanamide
CID 98360581
4-(3,5-dimethylpyrazol-1-yl)-3-fluoro-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119554748
2-cyclopropyl-2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]acetic acid
CID 119213295

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]-ethylamino]propanoic acid (CID 119191017) is 3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)c1ccc(-n2nc(C)cc2C)c(F)c1.
What is the InChIKey of 3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]-ethylamino]propanoic acid?
The InChIKey is SZHZQFGLJSFOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3/c1-4-20(8-7-16(22)23)17(24)13-5-6-15(14(18)10-13)21-12(3)9-11(2)19-21/h5-6,9-10H,4,7-8H2,1-3H3,(H,22,23).
What are the key properties of 3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]-ethylamino]propanoic acid?
3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]-ethylamino]propanoic acid has a molecular weight of 333.36 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]-ethylamino]propanoic acid is sourced from PubChem (CID 119191017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).