2-methyl-3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propane-1,2-diol

C12H17N3O2S — CID 66170710

IUPAC2-methyl-3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propane-1,2-diol
SMILESCC(O)(CO)CNCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C12H17N3O2S/c1-12(17,8-16)7-13-5-9-6-14-15-11(9)10-3-2-4-18-10/h2-4,6,13,16-17H,5,7-8H2,1H3,(H,14,15)
InChIKeyDYZGQSONHULYNZ-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.97
Rot. Bonds6

About 2-methyl-3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propane-1,2-diol

2-methyl-3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propane-1,2-diol (PubChem CID 66170710) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-methyl-3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propane-1,2-diol.

Molecular Properties

Compound Name2-methyl-3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propane-1,2-diol
PubChem CID66170710
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name2-methyl-3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propane-1,2-diol
SMILESCC(O)(CO)CNCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C12H17N3O2S/c1-12(17,8-16)7-13-5-9-6-14-15-11(9)10-3-2-4-18-10/h2-4,6,13,16-17H,5,7-8H2,1H3,(H,14,15)
InChIKeyDYZGQSONHULYNZ-UHFFFAOYSA-N
XLogP0.97
TPSA81.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propane-1,2-diol?
The IUPAC name of 2-methyl-3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propane-1,2-diol (CID 66170710) is 2-methyl-3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propane-1,2-diol.
What is the SMILES notation for 2-methyl-3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propane-1,2-diol?
The canonical SMILES for 2-methyl-3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propane-1,2-diol is CC(O)(CO)CNCc1cn[nH]c1-c1cccs1.
What is the InChIKey of 2-methyl-3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propane-1,2-diol?
The InChIKey is DYZGQSONHULYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-12(17,8-16)7-13-5-9-6-14-15-11(9)10-3-2-4-18-10/h2-4,6,13,16-17H,5,7-8H2,1H3,(H,14,15).
What are the key properties of 2-methyl-3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propane-1,2-diol?
2-methyl-3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propane-1,2-diol has a molecular weight of 267.35 g/mol, XLogP of 0.97, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propane-1,2-diol is sourced from PubChem (CID 66170710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).