5-[2-[[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]pentanoic acid

C23H27N3O5 — CID 121277073

IUPAC5-[2-[[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]pentanoic acid
SMILESCC(C)N(Cc1ccccc1OCCCCC(=O)O)C(=O)c1cc(-c2ccco2)[nH]n1
InChIInChI=1S/C23H27N3O5/c1-16(2)26(23(29)19-14-18(24-25-19)21-10-7-13-31-21)15-17-8-3-4-9-20(17)30-12-6-5-11-22(27)28/h3-4,7-10,13-14,16H,5-6,11-12,15H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyOEQIWKUFPFCZSN-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.35
Rot. Bonds11

About 5-[2-[[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]pentanoic acid

5-[2-[[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]pentanoic acid (PubChem CID 121277073) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is 5-[2-[[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[2-[[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]pentanoic acid
PubChem CID121277073
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name5-[2-[[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]pentanoic acid
SMILESCC(C)N(Cc1ccccc1OCCCCC(=O)O)C(=O)c1cc(-c2ccco2)[nH]n1
InChIInChI=1S/C23H27N3O5/c1-16(2)26(23(29)19-14-18(24-25-19)21-10-7-13-31-21)15-17-8-3-4-9-20(17)30-12-6-5-11-22(27)28/h3-4,7-10,13-14,16H,5-6,11-12,15H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyOEQIWKUFPFCZSN-UHFFFAOYSA-N
XLogP4.35
TPSA108.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]methyl]phenoxy]hexanoic acid
CID 130304167
6-[2-[dideuterio-[[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270670
6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid
CID 121270187
6-[2-[[(4-methoxybenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 86282642
5-[2-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]ethyl]-1,2-oxazole-3-carboxylic acid;7-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]heptanoic acid;2-[3-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]propoxy]acetic acid;5-[2-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]ethyl]-1,2-oxazole-3-carboxylic acid;2-[3-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]propoxy]acetic acid
CID 159930919
6-[2-[2-[4-fluoro-5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-3-methylbutyl]phenoxy]hexanoic acid
CID 154594052
6-[2-[dideuterio-[[2-fluoro-4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270541
6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-(trifluoromethyl)phenoxy]hexanoic acid;N-(2-deuteriopropan-2-yl)-4-(furan-2-yl)-N-[[2-[4-(2H-tetrazol-5-yl)butoxy]phenyl]methyl]benzamide;7-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]heptanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]-4-(trifluoromethyl)phenoxy]hexanoic acid;N-[dideuterio-[2-[4-(2H-tetrazol-5-yl)butoxy]phenyl]methyl]-4-(furan-2-yl)-N-propan-2-ylbenzamide
CID 159226681
6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]-4-methylphenoxy]hexanoic acid
CID 121270723
6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]-4-fluorophenoxy]hexanoic acid
CID 121270663
6-[4-bromo-2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270399
ethyl 6-[2-[[2-deuteriopropan-2-yl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]methyl]phenoxy]hexanoate
CID 121270288

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]pentanoic acid?
The IUPAC name of 5-[2-[[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]pentanoic acid (CID 121277073) is 5-[2-[[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]pentanoic acid.
What is the SMILES notation for 5-[2-[[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]pentanoic acid?
The canonical SMILES for 5-[2-[[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]pentanoic acid is CC(C)N(Cc1ccccc1OCCCCC(=O)O)C(=O)c1cc(-c2ccco2)[nH]n1.
What is the InChIKey of 5-[2-[[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]pentanoic acid?
The InChIKey is OEQIWKUFPFCZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-16(2)26(23(29)19-14-18(24-25-19)21-10-7-13-31-21)15-17-8-3-4-9-20(17)30-12-6-5-11-22(27)28/h3-4,7-10,13-14,16H,5-6,11-12,15H2,1-2H3,(H,24,25)(H,27,28).
What are the key properties of 5-[2-[[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]pentanoic acid?
5-[2-[[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]pentanoic acid has a molecular weight of 425.49 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]pentanoic acid is sourced from PubChem (CID 121277073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).