2-(2-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diol

C16H22N2O2 — CID 103018844

IUPAC2-(2-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diol
SMILESCc1ccccc1C(CO)(CO)CCc1cnn(C)c1
InChIInChI=1S/C16H22N2O2/c1-13-5-3-4-6-15(13)16(11-19,12-20)8-7-14-9-17-18(2)10-14/h3-6,9-10,19-20H,7-8,11-12H2,1-2H3
InChIKeyHJIKGVMHSBVTLM-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.58
Rot. Bonds6

About 2-(2-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diol

2-(2-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diol (PubChem CID 103018844) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-(2-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(2-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diol
PubChem CID103018844
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-(2-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diol
SMILESCc1ccccc1C(CO)(CO)CCc1cnn(C)c1
InChIInChI=1S/C16H22N2O2/c1-13-5-3-4-6-15(13)16(11-19,12-20)8-7-14-9-17-18(2)10-14/h3-6,9-10,19-20H,7-8,11-12H2,1-2H3
InChIKeyHJIKGVMHSBVTLM-UHFFFAOYSA-N
XLogP1.58
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diol?
The IUPAC name of 2-(2-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diol (CID 103018844) is 2-(2-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-(2-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-(2-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diol is Cc1ccccc1C(CO)(CO)CCc1cnn(C)c1.
What is the InChIKey of 2-(2-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diol?
The InChIKey is HJIKGVMHSBVTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-13-5-3-4-6-15(13)16(11-19,12-20)8-7-14-9-17-18(2)10-14/h3-6,9-10,19-20H,7-8,11-12H2,1-2H3.
What are the key properties of 2-(2-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diol?
2-(2-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diol has a molecular weight of 274.36 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diol is sourced from PubChem (CID 103018844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).