2-[4-[4-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]butyl]-1-methylpyrazol-3-yl]-4-methylphenol

C26H30N4O2 — CID 136603777

IUPAC2-[4-[4-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]butyl]-1-methylpyrazol-3-yl]-4-methylphenol
SMILESCc1ccc(O)c(-c2nn(C)cc2CCCCc2cn(C)nc2-c2cc(C)ccc2O)c1
InChIInChI=1S/C26H30N4O2/c1-17-9-11-23(31)21(13-17)25-19(15-29(3)27-25)7-5-6-8-20-16-30(4)28-26(20)22-14-18(2)10-12-24(22)32/h9-16,31-32H,5-8H2,1-4H3
InChIKeyJNVZOHMRAYGBJO-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.08
Rot. Bonds7

About 2-[4-[4-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]butyl]-1-methylpyrazol-3-yl]-4-methylphenol

2-[4-[4-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]butyl]-1-methylpyrazol-3-yl]-4-methylphenol (PubChem CID 136603777) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[4-[4-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]butyl]-1-methylpyrazol-3-yl]-4-methylphenol.

Molecular Properties

Compound Name2-[4-[4-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]butyl]-1-methylpyrazol-3-yl]-4-methylphenol
PubChem CID136603777
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name2-[4-[4-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]butyl]-1-methylpyrazol-3-yl]-4-methylphenol
SMILESCc1ccc(O)c(-c2nn(C)cc2CCCCc2cn(C)nc2-c2cc(C)ccc2O)c1
InChIInChI=1S/C26H30N4O2/c1-17-9-11-23(31)21(13-17)25-19(15-29(3)27-25)7-5-6-8-20-16-30(4)28-26(20)22-14-18(2)10-12-24(22)32/h9-16,31-32H,5-8H2,1-4H3
InChIKeyJNVZOHMRAYGBJO-UHFFFAOYSA-N
XLogP5.08
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[4-[4-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]butyl]-1-methylpyrazol-3-yl]-4-methylphenol?
The IUPAC name of 2-[4-[4-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]butyl]-1-methylpyrazol-3-yl]-4-methylphenol (CID 136603777) is 2-[4-[4-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]butyl]-1-methylpyrazol-3-yl]-4-methylphenol.
What is the SMILES notation for 2-[4-[4-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]butyl]-1-methylpyrazol-3-yl]-4-methylphenol?
The canonical SMILES for 2-[4-[4-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]butyl]-1-methylpyrazol-3-yl]-4-methylphenol is Cc1ccc(O)c(-c2nn(C)cc2CCCCc2cn(C)nc2-c2cc(C)ccc2O)c1.
What is the InChIKey of 2-[4-[4-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]butyl]-1-methylpyrazol-3-yl]-4-methylphenol?
The InChIKey is JNVZOHMRAYGBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-17-9-11-23(31)21(13-17)25-19(15-29(3)27-25)7-5-6-8-20-16-30(4)28-26(20)22-14-18(2)10-12-24(22)32/h9-16,31-32H,5-8H2,1-4H3.
What are the key properties of 2-[4-[4-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]butyl]-1-methylpyrazol-3-yl]-4-methylphenol?
2-[4-[4-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]butyl]-1-methylpyrazol-3-yl]-4-methylphenol has a molecular weight of 430.55 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]butyl]-1-methylpyrazol-3-yl]-4-methylphenol is sourced from PubChem (CID 136603777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).