3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid

C17H20FN3O3 — CID 119220770

IUPAC3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)NC(C)CC(=O)O
InChIInChI=1S/C17H20FN3O3/c1-10(8-17(23)24)19-16(22)9-15-11(2)20-21(12(15)3)14-6-4-13(18)5-7-14/h4-7,10H,8-9H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyYNAQZEGJGUJGSF-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.15
Rot. Bonds6

About 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid

3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid (PubChem CID 119220770) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid
PubChem CID119220770
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)NC(C)CC(=O)O
InChIInChI=1S/C17H20FN3O3/c1-10(8-17(23)24)19-16(22)9-15-11(2)20-21(12(15)3)14-6-4-13(18)5-7-14/h4-7,10H,8-9H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyYNAQZEGJGUJGSF-UHFFFAOYSA-N
XLogP2.15
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78884101
N-[2-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]-2-methylpropanamide
CID 47044914
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78884902
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 119607523
3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid
CID 43360913
(2S)-2-(4-fluorophenoxy)-N'-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]propanehydrazide
CID 51959268
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[1-(2,6-difluorophenyl)propan-2-yl]acetamide
CID 55877559
N-[2-(ethylamino)-2-oxoethyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 86997975
N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 51956618
3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid
CID 119249342
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[1-(2,4-difluorophenyl)ethyl]acetamide
CID 55736862
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 51955758

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid?
The IUPAC name of 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid (CID 119220770) is 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid is Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid?
The InChIKey is YNAQZEGJGUJGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3/c1-10(8-17(23)24)19-16(22)9-15-11(2)20-21(12(15)3)14-6-4-13(18)5-7-14/h4-7,10H,8-9H2,1-3H3,(H,19,22)(H,23,24).
What are the key properties of 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid?
3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid has a molecular weight of 333.36 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 119220770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).