2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol

C15H18BrFN2O2 — CID 79445087

IUPAC2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol
SMILESCc1nn(C)c(CC(CO)(CO)c2cccc(F)c2)c1Br
InChIInChI=1S/C15H18BrFN2O2/c1-10-14(16)13(19(2)18-10)7-15(8-20,9-21)11-4-3-5-12(17)6-11/h3-6,20-21H,7-9H2,1-2H3
InChIKeyGIMGKKSVGWWWHN-UHFFFAOYSA-N
MW357.22 g/mol
LogP2.10
Rot. Bonds5

About 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol

2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol (PubChem CID 79445087) has the molecular formula C15H18BrFN2O2 and a molecular weight of 357.22 g/mol. Its IUPAC name is 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol
PubChem CID79445087
Molecular FormulaC15H18BrFN2O2
Molecular Weight357.22 g/mol
Exact Mass356.05
IUPAC Name2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol
SMILESCc1nn(C)c(CC(CO)(CO)c2cccc(F)c2)c1Br
InChIInChI=1S/C15H18BrFN2O2/c1-10-14(16)13(19(2)18-10)7-15(8-20,9-21)11-4-3-5-12(17)6-11/h3-6,20-21H,7-9H2,1-2H3
InChIKeyGIMGKKSVGWWWHN-UHFFFAOYSA-N
XLogP2.10
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(3-fluorophenyl)-2-methylpropan-2-ol
CID 114833403
4-bromo-5-[3-bromo-2-(bromomethyl)-2-(4-fluorophenyl)propyl]-1,3-dimethylpyrazole
CID 79446409
2-(3-fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol
CID 79449892
2-[(2-bromo-4-fluorophenyl)methyl]-2-(3-fluorophenyl)propane-1,3-diol
CID 79445085
2-(3-fluorophenyl)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propane-1,3-diol
CID 79445069
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-ol
CID 66070826
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methoxy-2-phenylpropan-2-ol
CID 103465737
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbutan-1-ol
CID 66058119
2-(aminomethyl)-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methylpropan-1-ol
CID 106506256
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol
CID 102641829
2-(aminomethyl)-3-(5-bromo-2-pyridinyl)-2-(3-fluorophenyl)propan-1-ol
CID 106507097
2-(aminomethyl)-3-(2-bromophenyl)-2-(3-fluorophenyl)propan-1-ol
CID 106507116

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol?
The IUPAC name of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol (CID 79445087) is 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol.
What is the SMILES notation for 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol?
The canonical SMILES for 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol is Cc1nn(C)c(CC(CO)(CO)c2cccc(F)c2)c1Br.
What is the InChIKey of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol?
The InChIKey is GIMGKKSVGWWWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O2/c1-10-14(16)13(19(2)18-10)7-15(8-20,9-21)11-4-3-5-12(17)6-11/h3-6,20-21H,7-9H2,1-2H3.
What are the key properties of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol?
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol has a molecular weight of 357.22 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol is sourced from PubChem (CID 79445087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).