tert-butyl N-[(4-ethynyl-1-methylpyrazol-5-yl)methyl]carbamate

C12H17N3O2 — CID 146082048

IUPACtert-butyl N-[(4-ethynyl-1-methylpyrazol-5-yl)methyl]carbamate
SMILESC#Cc1cnn(C)c1CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H17N3O2/c1-6-9-7-14-15(5)10(9)8-13-11(16)17-12(2,3)4/h1,7H,8H2,2-5H3,(H,13,16)
InChIKeyLBALTHXTNOYDIT-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.43
Rot. Bonds2

About tert-butyl N-[(4-ethynyl-1-methylpyrazol-5-yl)methyl]carbamate

tert-butyl N-[(4-ethynyl-1-methylpyrazol-5-yl)methyl]carbamate (PubChem CID 146082048) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is tert-butyl N-[(4-ethynyl-1-methylpyrazol-5-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-ethynyl-1-methylpyrazol-5-yl)methyl]carbamate
PubChem CID146082048
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Nametert-butyl N-[(4-ethynyl-1-methylpyrazol-5-yl)methyl]carbamate
SMILESC#Cc1cnn(C)c1CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H17N3O2/c1-6-9-7-14-15(5)10(9)8-13-11(16)17-12(2,3)4/h1,7H,8H2,2-5H3,(H,13,16)
InChIKeyLBALTHXTNOYDIT-UHFFFAOYSA-N
XLogP1.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-ethynyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 137951520
tert-butyl 3-(aminomethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 71305923
tert-butyl N-[(4-ethynyl-1-methyl-1H-pyrazol-3-yl)methyl]carbamate
CID 121207408
tert-butyl N-((4-bromo-1-methyl-1H-pyrazol-5-yl)methyl)carbamate
CID 125511659
tert-butyl 3-((methylamino)methyl)-4H,5H,6H,7H-pyrazolo(1,5-a)pyrazine-5-carboxylate
CID 132398472
tert-butyl N-(5-ethynyl-1-methyl-1H-pyrazol-4-yl)carbamate
CID 155820579
tert-butyl N-[2-amino-2-(1-methyl-1H-pyrazol-4-yl)ethyl]carbamate
CID 165832915
tert-butyl (3R)-3-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-3-methylpyrrolidine-1-carboxylate
CID 99792041
tert-butyl (4R)-4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3,3-dimethylpyrrolidine-1-carboxylate
CID 164630510
tert-butyl N-[[5-[[[(2S)-2-cyanopropyl]amino]methyl]-1-methylpyrazol-4-yl]methyl]carbamate
CID 164636991
tert-butyl N-[3-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate
CID 166007428
tert-butyl N-[3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl-methylamino]propyl]carbamate
CID 86796783

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-ethynyl-1-methylpyrazol-5-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-ethynyl-1-methylpyrazol-5-yl)methyl]carbamate (CID 146082048) is tert-butyl N-[(4-ethynyl-1-methylpyrazol-5-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-ethynyl-1-methylpyrazol-5-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-ethynyl-1-methylpyrazol-5-yl)methyl]carbamate is C#Cc1cnn(C)c1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-ethynyl-1-methylpyrazol-5-yl)methyl]carbamate?
The InChIKey is LBALTHXTNOYDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-6-9-7-14-15(5)10(9)8-13-11(16)17-12(2,3)4/h1,7H,8H2,2-5H3,(H,13,16).
What are the key properties of tert-butyl N-[(4-ethynyl-1-methylpyrazol-5-yl)methyl]carbamate?
tert-butyl N-[(4-ethynyl-1-methylpyrazol-5-yl)methyl]carbamate has a molecular weight of 235.29 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-ethynyl-1-methylpyrazol-5-yl)methyl]carbamate is sourced from PubChem (CID 146082048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).