2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]butanoic acid

C16H18FN3O3 — CID 119224154

IUPAC2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)c1c(C)nn(-c2ccc(F)cc2)c1C)C(=O)O
InChIInChI=1S/C16H18FN3O3/c1-4-13(16(22)23)18-15(21)14-9(2)19-20(10(14)3)12-7-5-11(17)6-8-12/h5-8,13H,4H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyAIZXCVSLOAAILB-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.22
Rot. Bonds5

About 2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]butanoic acid

2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]butanoic acid (PubChem CID 119224154) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]butanoic acid
PubChem CID119224154
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)c1c(C)nn(-c2ccc(F)cc2)c1C)C(=O)O
InChIInChI=1S/C16H18FN3O3/c1-4-13(16(22)23)18-15(21)14-9(2)19-20(10(14)3)12-7-5-11(17)6-8-12/h5-8,13H,4H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyAIZXCVSLOAAILB-UHFFFAOYSA-N
XLogP2.22
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 29354852
2-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]butanoic acid
CID 119223425
N-[2-(ethylamino)ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119507312
5-ethyl-1-(4-fluorophenyl)-3-methyl-N-propan-2-ylpyrazole-4-carboxamide
CID 42818350
1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119502383
1-(4-fluorophenyl)-3,5-dimethyl-N-pyridin-4-ylpyrazole-4-carboxamide
CID 25336520
1-(4-fluorophenyl)-N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 52777542
1-(4-fluorophenyl)-3,5-dimethyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrazole-4-carboxamide
CID 46512755
N'-(2-fluorobenzoyl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbohydrazide
CID 26246659
[2-(ethylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 27541125
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 46671077
N-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 31588579

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]butanoic acid?
The IUPAC name of 2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]butanoic acid (CID 119224154) is 2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]butanoic acid is CCC(NC(=O)c1c(C)nn(-c2ccc(F)cc2)c1C)C(=O)O.
What is the InChIKey of 2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]butanoic acid?
The InChIKey is AIZXCVSLOAAILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-4-13(16(22)23)18-15(21)14-9(2)19-20(10(14)3)12-7-5-11(17)6-8-12/h5-8,13H,4H2,1-3H3,(H,18,21)(H,22,23).
What are the key properties of 2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]butanoic acid?
2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]butanoic acid has a molecular weight of 319.34 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 2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119224154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).