4-[2-(1-cycloheptyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid

C26H30N2O3 — CID 71567643

IUPAC4-[2-(1-cycloheptyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(C2CCCCCC2)n1
InChIInChI=1S/C26H30N2O3/c29-26(30)17-10-18-31-25-16-9-8-15-22(25)23-19-24(20-11-4-3-5-12-20)28(27-23)21-13-6-1-2-7-14-21/h3-5,8-9,11-12,15-16,19,21H,1-2,6-7,10,13-14,17-18H2,(H,29,30)
InChIKeyNGLFZQRZNXSBMF-UHFFFAOYSA-N
MW418.54 g/mol
LogP6.36
Rot. Bonds8

About 4-[2-(1-cycloheptyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid

4-[2-(1-cycloheptyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid (PubChem CID 71567643) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[2-(1-cycloheptyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(1-cycloheptyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid
PubChem CID71567643
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name4-[2-(1-cycloheptyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(C2CCCCCC2)n1
InChIInChI=1S/C26H30N2O3/c29-26(30)17-10-18-31-25-16-9-8-15-22(25)23-19-24(20-11-4-3-5-12-20)28(27-23)21-13-6-1-2-7-14-21/h3-5,8-9,11-12,15-16,19,21H,1-2,6-7,10,13-14,17-18H2,(H,29,30)
InChIKeyNGLFZQRZNXSBMF-UHFFFAOYSA-N
XLogP6.36
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[1-(4-Bromophenyl)-5-phenyl-pyrazol-3-yl]phenoxy]butanoic acid
CID 71567380
2-(3-{2-[(4-fluorobenzyl)oxy]phenyl}-1H-pyrazol-1-yl)-1-ethanol
CID 1485523
3-[1-benzyl-3-(2-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 2526129
4-[2-[1-(4-Chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid
CID 71567381
4-[2-[5-Phenyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]phenoxy]butanoic acid
CID 71567505
4-[2-[1-(3-Chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid
CID 71567509
FABP3 inhibitor MF1
CID 131974620
methyl (E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 135930421
methyl (2E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 135930433
2-[1-(4-methoxybenzyl)-3-phenyl-1H-pyrazol-5-yl]phenol
CID 1038912
2-[5-Methyl-1-[(2-phenoxyphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid
CID 67607503
4-[2-(1,5-Diphenylpyrazol-3-yl)phenoxy]butanoic acid
CID 71567251

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-cycloheptyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid?
The IUPAC name of 4-[2-(1-cycloheptyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid (CID 71567643) is 4-[2-(1-cycloheptyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-(1-cycloheptyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid?
The canonical SMILES for 4-[2-(1-cycloheptyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid is O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(C2CCCCCC2)n1.
What is the InChIKey of 4-[2-(1-cycloheptyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid?
The InChIKey is NGLFZQRZNXSBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c29-26(30)17-10-18-31-25-16-9-8-15-22(25)23-19-24(20-11-4-3-5-12-20)28(27-23)21-13-6-1-2-7-14-21/h3-5,8-9,11-12,15-16,19,21H,1-2,6-7,10,13-14,17-18H2,(H,29,30).
What are the key properties of 4-[2-(1-cycloheptyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid?
4-[2-(1-cycloheptyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid has a molecular weight of 418.54 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-cycloheptyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid is sourced from PubChem (CID 71567643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).