4-[2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoylamino]phenoxy]butanoic acid

C25H28N4O6 — CID 118711969

IUPAC4-[2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoylamino]phenoxy]butanoic acid
SMILESCCOC(=O)c1c(C)nn(-c2ccc(NC(=O)Nc3ccccc3OCCCC(=O)O)cc2)c1C
InChIInChI=1S/C25H28N4O6/c1-4-34-24(32)23-16(2)28-29(17(23)3)19-13-11-18(12-14-19)26-25(33)27-20-8-5-6-9-21(20)35-15-7-10-22(30)31/h5-6,8-9,11-14H,4,7,10,15H2,1-3H3,(H,30,31)(H2,26,27,33)
InChIKeyLFEWYQFVCZSKMH-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.55
Rot. Bonds10

About 4-[2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoylamino]phenoxy]butanoic acid

4-[2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoylamino]phenoxy]butanoic acid (PubChem CID 118711969) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is 4-[2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoylamino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoylamino]phenoxy]butanoic acid
PubChem CID118711969
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name4-[2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoylamino]phenoxy]butanoic acid
SMILESCCOC(=O)c1c(C)nn(-c2ccc(NC(=O)Nc3ccccc3OCCCC(=O)O)cc2)c1C
InChIInChI=1S/C25H28N4O6/c1-4-34-24(32)23-16(2)28-29(17(23)3)19-13-11-18(12-14-19)26-25(33)27-20-8-5-6-9-21(20)35-15-7-10-22(30)31/h5-6,8-9,11-14H,4,7,10,15H2,1-3H3,(H,30,31)(H2,26,27,33)
InChIKeyLFEWYQFVCZSKMH-UHFFFAOYSA-N
XLogP4.55
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.55
H-Bond Donors ≤ 53
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 4-[2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoylamino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoylamino]phenoxy]butanoic acid (CID 118711969) is 4-[2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoylamino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoylamino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoylamino]phenoxy]butanoic acid is CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)Nc3ccccc3OCCCC(=O)O)cc2)c1C.
What is the InChIKey of 4-[2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoylamino]phenoxy]butanoic acid?
The InChIKey is LFEWYQFVCZSKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-4-34-24(32)23-16(2)28-29(17(23)3)19-13-11-18(12-14-19)26-25(33)27-20-8-5-6-9-21(20)35-15-7-10-22(30)31/h5-6,8-9,11-14H,4,7,10,15H2,1-3H3,(H,30,31)(H2,26,27,33).
What are the key properties of 4-[2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoylamino]phenoxy]butanoic acid?
4-[2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoylamino]phenoxy]butanoic acid has a molecular weight of 480.52 g/mol, XLogP of 4.55, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoylamino]phenoxy]butanoic acid is sourced from PubChem (CID 118711969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).