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

C21H29Cl2N3O7 — CID 177062315

IUPAC3-[2-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H29Cl2N3O7/c22-17-2-1-16(15-18(17)23)26-6-3-19(25-26)24-20(27)4-7-30-9-11-32-13-14-33-12-10-31-8-5-21(28)29/h1-2,15H,3-14H2,(H,28,29)(H,24,25,27)
InChIKeyBECSIPPKXMFDIX-UHFFFAOYSA-N
MW506.38 g/mol
LogP2.56
Rot. Bonds16

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

3-[2-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 177062315) has the molecular formula C21H29Cl2N3O7 and a molecular weight of 506.38 g/mol. Its IUPAC name is 3-[2-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID177062315
Molecular FormulaC21H29Cl2N3O7
Molecular Weight506.38 g/mol
Exact Mass505.14
IUPAC Name3-[2-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H29Cl2N3O7/c22-17-2-1-16(15-18(17)23)26-6-3-19(25-26)24-20(27)4-7-30-9-11-32-13-14-33-12-10-31-8-5-21(28)29/h1-2,15H,3-14H2,(H,28,29)(H,24,25,27)
InChIKeyBECSIPPKXMFDIX-UHFFFAOYSA-N
XLogP2.56
TPSA118.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 177062315) is 3-[2-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCOCCOCCC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 3-[2-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is BECSIPPKXMFDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2N3O7/c22-17-2-1-16(15-18(17)23)26-6-3-19(25-26)24-20(27)4-7-30-9-11-32-13-14-33-12-10-31-8-5-21(28)29/h1-2,15H,3-14H2,(H,28,29)(H,24,25,27).
What are the key properties of 3-[2-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 506.38 g/mol, XLogP of 2.56, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 177062315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).