4-[2-(2,5-dimethylphenyl)ethyl]-6-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,3-diol

C23H28N4O2 — CID 135543715

IUPAC4-[2-(2,5-dimethylphenyl)ethyl]-6-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,3-diol
SMILESCc1ccc(C)c(CCc2cc(-c3[nH]ncc3N3CCNCC3)c(O)cc2O)c1
InChIInChI=1S/C23H28N4O2/c1-15-3-4-16(2)17(11-15)5-6-18-12-19(22(29)13-21(18)28)23-20(14-25-26-23)27-9-7-24-8-10-27/h3-4,11-14,24,28-29H,5-10H2,1-2H3,(H,25,26)
InChIKeyLKAQSBSLPBNWGG-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.30
Rot. Bonds5

About 4-[2-(2,5-dimethylphenyl)ethyl]-6-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,3-diol

4-[2-(2,5-dimethylphenyl)ethyl]-6-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,3-diol (PubChem CID 135543715) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-[2-(2,5-dimethylphenyl)ethyl]-6-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,3-diol.

Molecular Properties

Compound Name4-[2-(2,5-dimethylphenyl)ethyl]-6-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,3-diol
PubChem CID135543715
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name4-[2-(2,5-dimethylphenyl)ethyl]-6-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,3-diol
SMILESCc1ccc(C)c(CCc2cc(-c3[nH]ncc3N3CCNCC3)c(O)cc2O)c1
InChIInChI=1S/C23H28N4O2/c1-15-3-4-16(2)17(11-15)5-6-18-12-19(22(29)13-21(18)28)23-20(14-25-26-23)27-9-7-24-8-10-27/h3-4,11-14,24,28-29H,5-10H2,1-2H3,(H,25,26)
InChIKeyLKAQSBSLPBNWGG-UHFFFAOYSA-N
XLogP3.30
TPSA84.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dimethylphenyl)ethyl]-6-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,3-diol?
The IUPAC name of 4-[2-(2,5-dimethylphenyl)ethyl]-6-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,3-diol (CID 135543715) is 4-[2-(2,5-dimethylphenyl)ethyl]-6-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,3-diol.
What is the SMILES notation for 4-[2-(2,5-dimethylphenyl)ethyl]-6-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,3-diol?
The canonical SMILES for 4-[2-(2,5-dimethylphenyl)ethyl]-6-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,3-diol is Cc1ccc(C)c(CCc2cc(-c3[nH]ncc3N3CCNCC3)c(O)cc2O)c1.
What is the InChIKey of 4-[2-(2,5-dimethylphenyl)ethyl]-6-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,3-diol?
The InChIKey is LKAQSBSLPBNWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-15-3-4-16(2)17(11-15)5-6-18-12-19(22(29)13-21(18)28)23-20(14-25-26-23)27-9-7-24-8-10-27/h3-4,11-14,24,28-29H,5-10H2,1-2H3,(H,25,26).
What are the key properties of 4-[2-(2,5-dimethylphenyl)ethyl]-6-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,3-diol?
4-[2-(2,5-dimethylphenyl)ethyl]-6-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,3-diol has a molecular weight of 392.50 g/mol, XLogP of 3.30, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dimethylphenyl)ethyl]-6-(4-piperazin-1-yl-1H-pyrazol-5-yl)benzene-1,3-diol is sourced from PubChem (CID 135543715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).