3-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid

C16H18FN3O3 — CID 84588965

IUPAC3-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H18FN3O3/c1-11(2)19(9-8-15(21)22)16(23)14-7-10-20(18-14)13-5-3-12(17)4-6-13/h3-7,10-11H,8-9H2,1-2H3,(H,21,22)
InChIKeyNHKWTLYFOHWWCU-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.34
Rot. Bonds6

About 3-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid

3-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid (PubChem CID 84588965) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is 3-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid
PubChem CID84588965
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name3-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H18FN3O3/c1-11(2)19(9-8-15(21)22)16(23)14-7-10-20(18-14)13-5-3-12(17)4-6-13/h3-7,10-11H,8-9H2,1-2H3,(H,21,22)
InChIKeyNHKWTLYFOHWWCU-UHFFFAOYSA-N
XLogP2.34
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(2-fluorophenyl)pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid
CID 119206835
3-[[2-(4-fluorophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207140
3-[methyl-(1-phenylpyrazole-3-carbonyl)amino]propanoic acid
CID 60988552
3-[(1-phenyl-1,2,4-triazole-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 120519981
N-(3-acetamidopropyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 38047231
N-[2-(ethylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 55650471
3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid
CID 60832760
N-[2-[di(propan-2-yl)amino]ethyl]-1-phenylpyrazole-3-carboxamide
CID 39954880
1-(4-fluorophenyl)-N-[2-(2-hydroxyethyl)pentyl]pyrazole-3-carboxamide
CID 111662239
3-[propan-2-yl-(2,4,6-trifluorobenzoyl)amino]propanoic acid
CID 65100947
3-[(6-methoxypyridazine-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 119207394
methyl 2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-methylpentanoate
CID 78868120

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid (CID 84588965) is 3-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)c1ccn(-c2ccc(F)cc2)n1.
What is the InChIKey of 3-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid?
The InChIKey is NHKWTLYFOHWWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-11(2)19(9-8-15(21)22)16(23)14-7-10-20(18-14)13-5-3-12(17)4-6-13/h3-7,10-11H,8-9H2,1-2H3,(H,21,22).
What are the key properties of 3-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid?
3-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid has a molecular weight of 319.34 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 84588965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).