3-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid

C19H25Cl2N3O6 — CID 177062058

IUPAC3-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H25Cl2N3O6/c20-15-2-1-14(13-16(15)21)24-6-3-17(23-24)22-18(25)4-7-28-9-11-30-12-10-29-8-5-19(26)27/h1-2,13H,3-12H2,(H,26,27)(H,22,23,25)
InChIKeyWEFXZESFFIXUEN-UHFFFAOYSA-N
MW462.33 g/mol
LogP2.55
Rot. Bonds13

About 3-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 177062058) has the molecular formula C19H25Cl2N3O6 and a molecular weight of 462.33 g/mol. Its IUPAC name is 3-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid
PubChem CID177062058
Molecular FormulaC19H25Cl2N3O6
Molecular Weight462.33 g/mol
Exact Mass461.11
IUPAC Name3-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H25Cl2N3O6/c20-15-2-1-14(13-16(15)21)24-6-3-17(23-24)22-18(25)4-7-28-9-11-30-12-10-29-8-5-19(26)27/h1-2,13H,3-12H2,(H,26,27)(H,22,23,25)
InChIKeyWEFXZESFFIXUEN-UHFFFAOYSA-N
XLogP2.55
TPSA109.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid (CID 177062058) is 3-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCOCCC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 3-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is WEFXZESFFIXUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2N3O6/c20-15-2-1-14(13-16(15)21)24-6-3-17(23-24)22-18(25)4-7-28-9-11-30-12-10-29-8-5-19(26)27/h1-2,13H,3-12H2,(H,26,27)(H,22,23,25).
What are the key properties of 3-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 462.33 g/mol, XLogP of 2.55, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 177062058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).