2-methyl-4-[5-methyl-4-(1-phenylpyrazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol

C20H18N4O2 — CID 960577

IUPAC2-methyl-4-[5-methyl-4-(1-phenylpyrazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol
SMILESCc1[nH]nc(-c2ccc(O)c(C)c2O)c1-c1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H18N4O2/c1-12-17(25)9-8-16(20(12)26)19-18(13(2)22-23-19)14-10-21-24(11-14)15-6-4-3-5-7-15/h3-11,25-26H,1-2H3,(H,22,23)
InChIKeyHTOYZTFBMWBZTC-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.96
Rot. Bonds3

About 2-methyl-4-[5-methyl-4-(1-phenylpyrazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol

2-methyl-4-[5-methyl-4-(1-phenylpyrazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol (PubChem CID 960577) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-methyl-4-[5-methyl-4-(1-phenylpyrazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol.

Molecular Properties

Compound Name2-methyl-4-[5-methyl-4-(1-phenylpyrazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol
PubChem CID960577
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name2-methyl-4-[5-methyl-4-(1-phenylpyrazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol
SMILESCc1[nH]nc(-c2ccc(O)c(C)c2O)c1-c1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H18N4O2/c1-12-17(25)9-8-16(20(12)26)19-18(13(2)22-23-19)14-10-21-24(11-14)15-6-4-3-5-7-15/h3-11,25-26H,1-2H3,(H,22,23)
InChIKeyHTOYZTFBMWBZTC-UHFFFAOYSA-N
XLogP3.96
TPSA86.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[5-methyl-4-(1-phenylpyrazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol?
The IUPAC name of 2-methyl-4-[5-methyl-4-(1-phenylpyrazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol (CID 960577) is 2-methyl-4-[5-methyl-4-(1-phenylpyrazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol.
What is the SMILES notation for 2-methyl-4-[5-methyl-4-(1-phenylpyrazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol?
The canonical SMILES for 2-methyl-4-[5-methyl-4-(1-phenylpyrazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol is Cc1[nH]nc(-c2ccc(O)c(C)c2O)c1-c1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-methyl-4-[5-methyl-4-(1-phenylpyrazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol?
The InChIKey is HTOYZTFBMWBZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-12-17(25)9-8-16(20(12)26)19-18(13(2)22-23-19)14-10-21-24(11-14)15-6-4-3-5-7-15/h3-11,25-26H,1-2H3,(H,22,23).
What are the key properties of 2-methyl-4-[5-methyl-4-(1-phenylpyrazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol?
2-methyl-4-[5-methyl-4-(1-phenylpyrazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol has a molecular weight of 346.39 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[5-methyl-4-(1-phenylpyrazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol is sourced from PubChem (CID 960577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).