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

C18H22ClN3O4 — CID 119189003

IUPAC2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)Cc1c(C)nn(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C18H22ClN3O4/c1-12-16(10-17(23)21(8-9-26-3)11-18(24)25)13(2)22(20-12)15-6-4-14(19)5-7-15/h4-7H,8-11H2,1-3H3,(H,24,25)
InChIKeyHPBHGOVEVKZJLP-UHFFFAOYSA-N
MW379.84 g/mol
LogP2.24
Rot. Bonds8

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

2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-(2-methoxyethyl)amino]acetic acid (PubChem CID 119189003) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is 2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-(2-methoxyethyl)amino]acetic acid
PubChem CID119189003
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Name2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)Cc1c(C)nn(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C18H22ClN3O4/c1-12-16(10-17(23)21(8-9-26-3)11-18(24)25)13(2)22(20-12)15-6-4-14(19)5-7-15/h4-7H,8-11H2,1-3H3,(H,24,25)
InChIKeyHPBHGOVEVKZJLP-UHFFFAOYSA-N
XLogP2.24
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-(2-methylpropyl)amino]acetic acid
CID 119192760
2-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-ethylamino]acetic acid
CID 119205994
3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16796125
3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]-2-methylpropanoic acid
CID 119227970
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)acetamide
CID 78884828
2-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethylsulfanyl]acetic acid
CID 119241593
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(methylamino)ethyl]acetamide
CID 119502495
N-(3-aminopropyl)-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 119407249
2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119225106
2-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]-(2-methoxyethyl)amino]acetic acid
CID 120516149
4-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentanoic acid
CID 119203821
2-[2-methoxyethyl-(2-pyridin-4-ylacetyl)amino]acetic acid
CID 54969241

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-(2-methoxyethyl)amino]acetic acid (CID 119189003) is 2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)C(=O)Cc1c(C)nn(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-(2-methoxyethyl)amino]acetic acid?
The InChIKey is HPBHGOVEVKZJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c1-12-16(10-17(23)21(8-9-26-3)11-18(24)25)13(2)22(20-12)15-6-4-14(19)5-7-15/h4-7H,8-11H2,1-3H3,(H,24,25).
What are the key properties of 2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-(2-methoxyethyl)amino]acetic acid?
2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-(2-methoxyethyl)amino]acetic acid has a molecular weight of 379.84 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 119189003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).