1-[[4-(5-phenylpentoxy)-3-(1H-pyrazol-4-yl)phenyl]methyl]azetidine-3-carboxylic acid

C25H29N3O3 — CID 53238476

IUPAC1-[[4-(5-phenylpentoxy)-3-(1H-pyrazol-4-yl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCCCCCc3ccccc3)c(-c3cn[nH]c3)c2)C1
InChIInChI=1S/C25H29N3O3/c29-25(30)22-17-28(18-22)16-20-10-11-24(23(13-20)21-14-26-27-15-21)31-12-6-2-5-9-19-7-3-1-4-8-19/h1,3-4,7-8,10-11,13-15,22H,2,5-6,9,12,16-18H2,(H,26,27)(H,29,30)
InChIKeyNKKWNGNPXONYIQ-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.38
Rot. Bonds11

About 1-[[4-(5-phenylpentoxy)-3-(1H-pyrazol-4-yl)phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-(5-phenylpentoxy)-3-(1H-pyrazol-4-yl)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 53238476) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[[4-(5-phenylpentoxy)-3-(1H-pyrazol-4-yl)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(5-phenylpentoxy)-3-(1H-pyrazol-4-yl)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID53238476
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name1-[[4-(5-phenylpentoxy)-3-(1H-pyrazol-4-yl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCCCCCc3ccccc3)c(-c3cn[nH]c3)c2)C1
InChIInChI=1S/C25H29N3O3/c29-25(30)22-17-28(18-22)16-20-10-11-24(23(13-20)21-14-26-27-15-21)31-12-6-2-5-9-19-7-3-1-4-8-19/h1,3-4,7-8,10-11,13-15,22H,2,5-6,9,12,16-18H2,(H,26,27)(H,29,30)
InChIKeyNKKWNGNPXONYIQ-UHFFFAOYSA-N
XLogP4.38
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.38
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

1-[[3-(furan-3-yl)-4-(5-phenylpentoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 53237788
1-[[4-(5-phenylpentoxy)-3-(1,3-thiazol-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
CID 53238481
1-[[3-(furan-2-yl)-4-(5-phenylpentoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 53238480
1-[[4-(3-phenylpropoxy)-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 70963808
1-[[3-methoxy-4-(5-phenylpentoxy)-5-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(6-phenylhexoxy)-3-thiophen-2-ylphenyl]methyl]azetidine-3-carboxylic acid
CID 87319229
1-[[1-methyl-6-(5-phenylpentoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 66852595
1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 66854292
1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 66852965
1-[(4-phenylphenyl)methyl]azetidine-3-carboxylic acid
CID 59451803
5-(dimethylamino)-1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 167753977
1-[[3-methyl-6-(4-phenylbutoxy)-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121599
1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125528

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-phenylpentoxy)-3-(1H-pyrazol-4-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(5-phenylpentoxy)-3-(1H-pyrazol-4-yl)phenyl]methyl]azetidine-3-carboxylic acid (CID 53238476) is 1-[[4-(5-phenylpentoxy)-3-(1H-pyrazol-4-yl)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(5-phenylpentoxy)-3-(1H-pyrazol-4-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(5-phenylpentoxy)-3-(1H-pyrazol-4-yl)phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(OCCCCCc3ccccc3)c(-c3cn[nH]c3)c2)C1.
What is the InChIKey of 1-[[4-(5-phenylpentoxy)-3-(1H-pyrazol-4-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is NKKWNGNPXONYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c29-25(30)22-17-28(18-22)16-20-10-11-24(23(13-20)21-14-26-27-15-21)31-12-6-2-5-9-19-7-3-1-4-8-19/h1,3-4,7-8,10-11,13-15,22H,2,5-6,9,12,16-18H2,(H,26,27)(H,29,30).
What are the key properties of 1-[[4-(5-phenylpentoxy)-3-(1H-pyrazol-4-yl)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(5-phenylpentoxy)-3-(1H-pyrazol-4-yl)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 419.53 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-phenylpentoxy)-3-(1H-pyrazol-4-yl)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 53238476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).