2-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-ethylamino]acetic acid

C17H19Cl2N3O3 — CID 119205994

IUPAC2-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)Cc1c(C)nn(-c2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C17H19Cl2N3O3/c1-4-21(9-17(24)25)16(23)8-13-10(2)20-22(11(13)3)15-6-5-12(18)7-14(15)19/h5-7H,4,8-9H2,1-3H3,(H,24,25)
InChIKeyYVSGDSVVALPQJS-UHFFFAOYSA-N
MW384.26 g/mol
LogP3.27
Rot. Bonds6

About 2-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-ethylamino]acetic acid

2-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-ethylamino]acetic acid (PubChem CID 119205994) has the molecular formula C17H19Cl2N3O3 and a molecular weight of 384.26 g/mol. Its IUPAC name is 2-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-ethylamino]acetic acid
PubChem CID119205994
Molecular FormulaC17H19Cl2N3O3
Molecular Weight384.26 g/mol
Exact Mass383.08
IUPAC Name2-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)Cc1c(C)nn(-c2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C17H19Cl2N3O3/c1-4-21(9-17(24)25)16(23)8-13-10(2)20-22(11(13)3)15-6-5-12(18)7-14(15)19/h5-7H,4,8-9H2,1-3H3,(H,24,25)
InChIKeyYVSGDSVVALPQJS-UHFFFAOYSA-N
XLogP3.27
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-propan-2-ylacetamide
CID 86998087
2-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]acetic acid
CID 119171332
methyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381135
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 55755549
N-(3-amino-2,2-dimethylpropyl)-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide
CID 119656988
5-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid
CID 119234526
2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-(2-methoxyethyl)amino]acetic acid
CID 119189003
N-[(2S)-1-aminopropan-2-yl]-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 120506491
ethyl (2S)-3-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxy-2-methylpropanoate
CID 97307697
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-piperidin-4-ylacetamide
CID 119390343
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]acetamide
CID 55800468
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 55752716

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-ethylamino]acetic acid (CID 119205994) is 2-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)Cc1c(C)nn(-c2ccc(Cl)cc2Cl)c1C.
What is the InChIKey of 2-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-ethylamino]acetic acid?
The InChIKey is YVSGDSVVALPQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O3/c1-4-21(9-17(24)25)16(23)8-13-10(2)20-22(11(13)3)15-6-5-12(18)7-14(15)19/h5-7H,4,8-9H2,1-3H3,(H,24,25).
What are the key properties of 2-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-ethylamino]acetic acid?
2-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-ethylamino]acetic acid has a molecular weight of 384.26 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-ethylamino]acetic acid is sourced from PubChem (CID 119205994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).