2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-2-methylpropane-1,3-diol

C14H18BrN3O2 — CID 84600271

IUPAC2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)NCc1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C14H18BrN3O2/c1-14(9-19,10-20)16-6-11-7-17-18(8-11)13-4-2-12(15)3-5-13/h2-5,7-8,16,19-20H,6,9-10H2,1H3
InChIKeyXFLZQJQLOHIVLT-UHFFFAOYSA-N
MW340.22 g/mol
LogP1.47
Rot. Bonds6

About 2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-2-methylpropane-1,3-diol

2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-2-methylpropane-1,3-diol (PubChem CID 84600271) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-2-methylpropane-1,3-diol
PubChem CID84600271
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)NCc1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C14H18BrN3O2/c1-14(9-19,10-20)16-6-11-7-17-18(8-11)13-4-2-12(15)3-5-13/h2-5,7-8,16,19-20H,6,9-10H2,1H3
InChIKeyXFLZQJQLOHIVLT-UHFFFAOYSA-N
XLogP1.47
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-2-methylpropane-1,3-diol (CID 84600271) is 2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-2-methylpropane-1,3-diol is CC(CO)(CO)NCc1cnn(-c2ccc(Br)cc2)c1.
What is the InChIKey of 2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-2-methylpropane-1,3-diol?
The InChIKey is XFLZQJQLOHIVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-14(9-19,10-20)16-6-11-7-17-18(8-11)13-4-2-12(15)3-5-13/h2-5,7-8,16,19-20H,6,9-10H2,1H3.
What are the key properties of 2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-2-methylpropane-1,3-diol?
2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-2-methylpropane-1,3-diol has a molecular weight of 340.22 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-2-methylpropane-1,3-diol is sourced from PubChem (CID 84600271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).