4-butoxy-3-[5-(2,3-dimethoxyphenyl)-1-(2-hydroxybutyl)pyrazol-3-yl]benzoic acid

C26H32N2O6 — CID 110076714

IUPAC4-butoxy-3-[5-(2,3-dimethoxyphenyl)-1-(2-hydroxybutyl)pyrazol-3-yl]benzoic acid
SMILESCCCCOc1ccc(C(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(CC(O)CC)n1
InChIInChI=1S/C26H32N2O6/c1-5-7-13-34-23-12-11-17(26(30)31)14-20(23)21-15-22(28(27-21)16-18(29)6-2)19-9-8-10-24(32-3)25(19)33-4/h8-12,14-15,18,29H,5-7,13,16H2,1-4H3,(H,30,31)
InChIKeyNXAGIEJGJKBOLR-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.88
Rot. Bonds12

About 4-butoxy-3-[5-(2,3-dimethoxyphenyl)-1-(2-hydroxybutyl)pyrazol-3-yl]benzoic acid

4-butoxy-3-[5-(2,3-dimethoxyphenyl)-1-(2-hydroxybutyl)pyrazol-3-yl]benzoic acid (PubChem CID 110076714) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is 4-butoxy-3-[5-(2,3-dimethoxyphenyl)-1-(2-hydroxybutyl)pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-butoxy-3-[5-(2,3-dimethoxyphenyl)-1-(2-hydroxybutyl)pyrazol-3-yl]benzoic acid
PubChem CID110076714
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name4-butoxy-3-[5-(2,3-dimethoxyphenyl)-1-(2-hydroxybutyl)pyrazol-3-yl]benzoic acid
SMILESCCCCOc1ccc(C(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(CC(O)CC)n1
InChIInChI=1S/C26H32N2O6/c1-5-7-13-34-23-12-11-17(26(30)31)14-20(23)21-15-22(28(27-21)16-18(29)6-2)19-9-8-10-24(32-3)25(19)33-4/h8-12,14-15,18,29H,5-7,13,16H2,1-4H3,(H,30,31)
InChIKeyNXAGIEJGJKBOLR-UHFFFAOYSA-N
XLogP4.88
TPSA103.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-3-[1-butyl-5-(2-methoxyphenyl)pyrazol-3-yl]benzoic acid
CID 110076723
4-butoxy-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzoic acid
CID 129457366
3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]-4-methoxybenzoic acid
CID 124955370
4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid
CID 124959672
2-[4-butoxy-3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid
CID 125020333
2-[3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid
CID 110160776
3-[5-(3-bromophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-butoxybenzoic acid
CID 110077623
2-[4-bromo-2-[5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]-6-methoxyphenoxy]acetic acid
CID 110161519
3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid
CID 110160763
2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid
CID 110077454
4-[5-(2-ethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid
CID 110160796
2-[4-methoxy-3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenyl]acetic acid
CID 110160779

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-[5-(2,3-dimethoxyphenyl)-1-(2-hydroxybutyl)pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-butoxy-3-[5-(2,3-dimethoxyphenyl)-1-(2-hydroxybutyl)pyrazol-3-yl]benzoic acid (CID 110076714) is 4-butoxy-3-[5-(2,3-dimethoxyphenyl)-1-(2-hydroxybutyl)pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-butoxy-3-[5-(2,3-dimethoxyphenyl)-1-(2-hydroxybutyl)pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-butoxy-3-[5-(2,3-dimethoxyphenyl)-1-(2-hydroxybutyl)pyrazol-3-yl]benzoic acid is CCCCOc1ccc(C(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(CC(O)CC)n1.
What is the InChIKey of 4-butoxy-3-[5-(2,3-dimethoxyphenyl)-1-(2-hydroxybutyl)pyrazol-3-yl]benzoic acid?
The InChIKey is NXAGIEJGJKBOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-5-7-13-34-23-12-11-17(26(30)31)14-20(23)21-15-22(28(27-21)16-18(29)6-2)19-9-8-10-24(32-3)25(19)33-4/h8-12,14-15,18,29H,5-7,13,16H2,1-4H3,(H,30,31).
What are the key properties of 4-butoxy-3-[5-(2,3-dimethoxyphenyl)-1-(2-hydroxybutyl)pyrazol-3-yl]benzoic acid?
4-butoxy-3-[5-(2,3-dimethoxyphenyl)-1-(2-hydroxybutyl)pyrazol-3-yl]benzoic acid has a molecular weight of 468.55 g/mol, XLogP of 4.88, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-[5-(2,3-dimethoxyphenyl)-1-(2-hydroxybutyl)pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 110076714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).