2-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)propane-1,3-diol

C16H22N2O2 — CID 79450944

IUPAC2-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)propane-1,3-diol
SMILESCCn1cc(CC(CO)(CO)c2ccccc2C)cn1
InChIInChI=1S/C16H22N2O2/c1-3-18-10-14(9-17-18)8-16(11-19,12-20)15-7-5-4-6-13(15)2/h4-7,9-10,19-20H,3,8,11-12H2,1-2H3
InChIKeyLZECXNMVEYOZNI-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.68
Rot. Bonds6

About 2-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)propane-1,3-diol

2-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)propane-1,3-diol (PubChem CID 79450944) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)propane-1,3-diol
PubChem CID79450944
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)propane-1,3-diol
SMILESCCn1cc(CC(CO)(CO)c2ccccc2C)cn1
InChIInChI=1S/C16H22N2O2/c1-3-18-10-14(9-17-18)8-16(11-19,12-20)15-7-5-4-6-13(15)2/h4-7,9-10,19-20H,3,8,11-12H2,1-2H3
InChIKeyLZECXNMVEYOZNI-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-1-ethylpyrazole
CID 79456415
2-[(1-ethylpyrazol-4-yl)methyl]-2-phenylbutan-1-amine
CID 62723308
4-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-1-ethylpyrazole
CID 79456530
4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-1-ethylpyrazole
CID 79453485
2-[(1-ethylpyrazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]butan-1-ol
CID 46988388
4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-ethylpyrazole
CID 66041542
1-(1-ethylpyrazol-4-yl)-2-phenylpentan-2-amine
CID 62127656
1-amino-3-(1-ethylpyrazol-4-yl)-2-methylpropan-2-ol
CID 66037685
2-[(1-ethylpyrazol-4-yl)methyl]-2-fluoropentan-1-amine
CID 112567934
2-(aminomethyl)-3-(2-ethyl-1,2,4-triazol-3-yl)-2-(2-methylphenyl)propan-1-ol
CID 106506110
1-(2,3-dimethylphenyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 114965367
1,4-diethylpyrazole;ethane
CID 143641951

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)propane-1,3-diol?
The IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)propane-1,3-diol (CID 79450944) is 2-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)propane-1,3-diol.
What is the SMILES notation for 2-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)propane-1,3-diol?
The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)propane-1,3-diol is CCn1cc(CC(CO)(CO)c2ccccc2C)cn1.
What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)propane-1,3-diol?
The InChIKey is LZECXNMVEYOZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-18-10-14(9-17-18)8-16(11-19,12-20)15-7-5-4-6-13(15)2/h4-7,9-10,19-20H,3,8,11-12H2,1-2H3.
What are the key properties of 2-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)propane-1,3-diol?
2-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)propane-1,3-diol has a molecular weight of 274.36 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)propane-1,3-diol is sourced from PubChem (CID 79450944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).