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

C18H21Cl2N3O3 — CID 119234526

IUPAC5-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid
SMILESCc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)NCCCCC(=O)O
InChIInChI=1S/C18H21Cl2N3O3/c1-11-14(10-17(24)21-8-4-3-5-18(25)26)12(2)23(22-11)16-7-6-13(19)9-15(16)20/h6-7,9H,3-5,8,10H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyGMDWKIIXVLACGB-UHFFFAOYSA-N
MW398.29 g/mol
LogP3.71
Rot. Bonds8

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

5-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid (PubChem CID 119234526) has the molecular formula C18H21Cl2N3O3 and a molecular weight of 398.29 g/mol. Its IUPAC name is 5-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid
PubChem CID119234526
Molecular FormulaC18H21Cl2N3O3
Molecular Weight398.29 g/mol
Exact Mass397.10
IUPAC Name5-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid
SMILESCc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)NCCCCC(=O)O
InChIInChI=1S/C18H21Cl2N3O3/c1-11-14(10-17(24)21-8-4-3-5-18(25)26)12(2)23(22-11)16-7-6-13(19)9-15(16)20/h6-7,9H,3-5,8,10H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyGMDWKIIXVLACGB-UHFFFAOYSA-N
XLogP3.71
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-piperidin-4-ylacetamide
CID 119390343
3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119177582
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119514667
N-[(2S)-1-aminopropan-2-yl]-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 120506491
N-[2-(2,4-dichlorophenyl)ethyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9269421
2-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-ethylamino]acetic acid
CID 119205994
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-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 46491494
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide
CID 60509074
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide
CID 60508564

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid?
The IUPAC name of 5-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid (CID 119234526) is 5-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid?
The canonical SMILES for 5-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid is Cc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)NCCCCC(=O)O.
What is the InChIKey of 5-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid?
The InChIKey is GMDWKIIXVLACGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O3/c1-11-14(10-17(24)21-8-4-3-5-18(25)26)12(2)23(22-11)16-7-6-13(19)9-15(16)20/h6-7,9H,3-5,8,10H2,1-2H3,(H,21,24)(H,25,26).
What are the key properties of 5-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid?
5-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid has a molecular weight of 398.29 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 119234526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).