tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[(2S)-2-hydroxypropyl]carbamate

C13H22BrN3O3 — CID 167130218

IUPACtert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[(2S)-2-hydroxypropyl]carbamate
SMILESC[C@H](O)CN(Cc1c(Br)cnn1C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22BrN3O3/c1-9(18)7-17(12(19)20-13(2,3)4)8-11-10(14)6-15-16(11)5/h6,9,18H,7-8H2,1-5H3/t9-/m0/s1
InChIKeyQWQCQWVNHMBYFP-VIFPVBQESA-N
MW348.24 g/mol
LogP2.30
Rot. Bonds4

About tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[(2S)-2-hydroxypropyl]carbamate

tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[(2S)-2-hydroxypropyl]carbamate (PubChem CID 167130218) has the molecular formula C13H22BrN3O3 and a molecular weight of 348.24 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[(2S)-2-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[(2S)-2-hydroxypropyl]carbamate
PubChem CID167130218
Molecular FormulaC13H22BrN3O3
Molecular Weight348.24 g/mol
Exact Mass347.08
IUPAC Nametert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[(2S)-2-hydroxypropyl]carbamate
SMILESC[C@H](O)CN(Cc1c(Br)cnn1C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22BrN3O3/c1-9(18)7-17(12(19)20-13(2,3)4)8-11-10(14)6-15-16(11)5/h6,9,18H,7-8H2,1-5H3/t9-/m0/s1
InChIKeyQWQCQWVNHMBYFP-VIFPVBQESA-N
XLogP2.30
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[(2S)-2-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[(2S)-2-hydroxypropyl]carbamate (CID 167130218) is tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[(2S)-2-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[(2S)-2-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[(2S)-2-hydroxypropyl]carbamate is C[C@H](O)CN(Cc1c(Br)cnn1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[(2S)-2-hydroxypropyl]carbamate?
The InChIKey is QWQCQWVNHMBYFP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22BrN3O3/c1-9(18)7-17(12(19)20-13(2,3)4)8-11-10(14)6-15-16(11)5/h6,9,18H,7-8H2,1-5H3/t9-/m0/s1.
What are the key properties of tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[(2S)-2-hydroxypropyl]carbamate?
tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[(2S)-2-hydroxypropyl]carbamate has a molecular weight of 348.24 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-[(2S)-2-hydroxypropyl]carbamate is sourced from PubChem (CID 167130218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).