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

C16H18ClN3O3 — CID 119225106

IUPAC2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)NC(C)C(=O)O
InChIInChI=1S/C16H18ClN3O3/c1-9-14(8-15(21)18-10(2)16(22)23)11(3)20(19-9)13-6-4-12(17)5-7-13/h4-7,10H,8H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyFVRMYHOBJDJEQA-UHFFFAOYSA-N
MW335.79 g/mol
LogP2.27
Rot. Bonds5

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

2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid (PubChem CID 119225106) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
PubChem CID119225106
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)NC(C)C(=O)O
InChIInChI=1S/C16H18ClN3O3/c1-9-14(8-15(21)18-10(2)16(22)23)11(3)20(19-9)13-6-4-12(17)5-7-13/h4-7,10H,8H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyFVRMYHOBJDJEQA-UHFFFAOYSA-N
XLogP2.27
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119225822
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78884902
(E)-2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]hex-4-enoic acid
CID 120692850
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[1-(2,4-difluorophenyl)ethyl]acetamide
CID 55736862
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)acetamide
CID 78884828
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[1-(2,6-difluorophenyl)propan-2-yl]acetamide
CID 55877559
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(methylamino)ethyl]acetamide
CID 119502495
3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]-2-methylpropanoic acid
CID 119227970
(2R)-2-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-N-ethylpropanamide
CID 9470539
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78884101
N-(3-aminopropyl)-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 119407249
3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid
CID 119220770

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid (CID 119225106) is 2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid is Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid?
The InChIKey is FVRMYHOBJDJEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-9-14(8-15(21)18-10(2)16(22)23)11(3)20(19-9)13-6-4-12(17)5-7-13/h4-7,10H,8H2,1-3H3,(H,18,21)(H,22,23).
What are the key properties of 2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid?
2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid has a molecular weight of 335.79 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 119225106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).