propyl 3-(2-hydroxypropan-2-yl)-1-methylpyrazole-5-carboxylate

C11H18N2O3 — CID 170175262

IUPACpropyl 3-(2-hydroxypropan-2-yl)-1-methylpyrazole-5-carboxylate
SMILESCCCOC(=O)c1cc(C(C)(C)O)nn1C
InChIInChI=1S/C11H18N2O3/c1-5-6-16-10(14)8-7-9(11(2,3)15)12-13(8)4/h7,15H,5-6H2,1-4H3
InChIKeyLSHPGNSZGUZPIE-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.21
Rot. Bonds4

About propyl 3-(2-hydroxypropan-2-yl)-1-methylpyrazole-5-carboxylate

propyl 3-(2-hydroxypropan-2-yl)-1-methylpyrazole-5-carboxylate (PubChem CID 170175262) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is propyl 3-(2-hydroxypropan-2-yl)-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namepropyl 3-(2-hydroxypropan-2-yl)-1-methylpyrazole-5-carboxylate
PubChem CID170175262
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Namepropyl 3-(2-hydroxypropan-2-yl)-1-methylpyrazole-5-carboxylate
SMILESCCCOC(=O)c1cc(C(C)(C)O)nn1C
InChIInChI=1S/C11H18N2O3/c1-5-6-16-10(14)8-7-9(11(2,3)15)12-13(8)4/h7,15H,5-6H2,1-4H3
InChIKeyLSHPGNSZGUZPIE-UHFFFAOYSA-N
XLogP1.21
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 3-(2-hydroxypropan-2-yl)-1-methylpyrazole-5-carboxylate?
The IUPAC name of propyl 3-(2-hydroxypropan-2-yl)-1-methylpyrazole-5-carboxylate (CID 170175262) is propyl 3-(2-hydroxypropan-2-yl)-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for propyl 3-(2-hydroxypropan-2-yl)-1-methylpyrazole-5-carboxylate?
The canonical SMILES for propyl 3-(2-hydroxypropan-2-yl)-1-methylpyrazole-5-carboxylate is CCCOC(=O)c1cc(C(C)(C)O)nn1C.
What is the InChIKey of propyl 3-(2-hydroxypropan-2-yl)-1-methylpyrazole-5-carboxylate?
The InChIKey is LSHPGNSZGUZPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-5-6-16-10(14)8-7-9(11(2,3)15)12-13(8)4/h7,15H,5-6H2,1-4H3.
What are the key properties of propyl 3-(2-hydroxypropan-2-yl)-1-methylpyrazole-5-carboxylate?
propyl 3-(2-hydroxypropan-2-yl)-1-methylpyrazole-5-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(2-hydroxypropan-2-yl)-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 170175262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).