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

C18H22ClN3O3 — CID 119227970

IUPAC3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]-2-methylpropanoic acid
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C18H22ClN3O3/c1-11(18(24)25)10-21(4)17(23)9-16-12(2)20-22(13(16)3)15-7-5-14(19)6-8-15/h5-8,11H,9-10H2,1-4H3,(H,24,25)
InChIKeyGTBNCXHSWMURGL-UHFFFAOYSA-N
MW363.85 g/mol
LogP2.86
Rot. Bonds6

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

3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]-2-methylpropanoic acid (PubChem CID 119227970) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]-2-methylpropanoic acid
PubChem CID119227970
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]-2-methylpropanoic acid
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C18H22ClN3O3/c1-11(18(24)25)10-21(4)17(23)9-16-12(2)20-22(13(16)3)15-7-5-14(19)6-8-15/h5-8,11H,9-10H2,1-4H3,(H,24,25)
InChIKeyGTBNCXHSWMURGL-UHFFFAOYSA-N
XLogP2.86
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119225106
N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide
CID 94823913
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 55739617
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78884902
3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16796125
2-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-(2-methylpropyl)amino]acetic acid
CID 119192760
2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-(2-methoxyethyl)amino]acetic acid
CID 119189003
(E)-2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]hex-4-enoic acid
CID 120692850
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-phenylacetamide
CID 39035133
2-[cyclopropyl-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119202444
3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
CID 79131283
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)acetamide
CID 78884828

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]-2-methylpropanoic acid (CID 119227970) is 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]-2-methylpropanoic acid is Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is GTBNCXHSWMURGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-11(18(24)25)10-21(4)17(23)9-16-12(2)20-22(13(16)3)15-7-5-14(19)6-8-15/h5-8,11H,9-10H2,1-4H3,(H,24,25).
What are the key properties of 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]-2-methylpropanoic acid?
3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 363.85 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119227970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).