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

C11H15N3O2 — CID 155820579

IUPACtert-butyl N-(5-ethynyl-1-methylpyrazol-4-yl)carbamate
SMILESC#Cc1c(NC(=O)OC(C)(C)C)cnn1C
InChIInChI=1S/C11H15N3O2/c1-6-9-8(7-12-14(9)5)13-10(15)16-11(2,3)4/h1,7H,2-5H3,(H,13,15)
InChIKeyQAEPBNFPVGYYLX-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.75
Rot. Bonds1

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

tert-butyl N-(5-ethynyl-1-methylpyrazol-4-yl)carbamate (PubChem CID 155820579) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is tert-butyl N-(5-ethynyl-1-methylpyrazol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-ethynyl-1-methylpyrazol-4-yl)carbamate
PubChem CID155820579
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Nametert-butyl N-(5-ethynyl-1-methylpyrazol-4-yl)carbamate
SMILESC#Cc1c(NC(=O)OC(C)(C)C)cnn1C
InChIInChI=1S/C11H15N3O2/c1-6-9-8(7-12-14(9)5)13-10(15)16-11(2,3)4/h1,7H,2-5H3,(H,13,15)
InChIKeyQAEPBNFPVGYYLX-UHFFFAOYSA-N
XLogP1.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.75
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 4-amino-3-methyl-1H-pyrazole-1-carboxylate
CID 60027404
tert-butyl N-[(4-ethynyl-1-methyl-1H-pyrazol-3-yl)methyl]carbamate
CID 121207408
tert-butyl N-(1-(piperidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-4-yl)carbamate
CID 138047230
tert-butyl N-[(4-ethynyl-1-methyl-1H-pyrazol-5-yl)methyl]carbamate
CID 146082048
tert-butyl N-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 130730956
tert-butyl N-[1-(2-amino-1,1-difluoro-2-oxoethyl)-3-methylpyrazol-4-yl]carbamate
CID 135374501
tert-butyl N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]carbamate
CID 156823462
tert-butyl N-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 169213380
tert-butyl N-[1-cyclopropyl-5-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 169213405
tert-butyl N-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 169213476
tert-butyl N-[1-(2,2-dimethylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 169213502
tert-butyl N-[1-(1-methoxypropan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 170169811

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-ethynyl-1-methylpyrazol-4-yl)carbamate?
The IUPAC name of tert-butyl N-(5-ethynyl-1-methylpyrazol-4-yl)carbamate (CID 155820579) is tert-butyl N-(5-ethynyl-1-methylpyrazol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-ethynyl-1-methylpyrazol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-ethynyl-1-methylpyrazol-4-yl)carbamate is C#Cc1c(NC(=O)OC(C)(C)C)cnn1C.
What is the InChIKey of tert-butyl N-(5-ethynyl-1-methylpyrazol-4-yl)carbamate?
The InChIKey is QAEPBNFPVGYYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-6-9-8(7-12-14(9)5)13-10(15)16-11(2,3)4/h1,7H,2-5H3,(H,13,15).
What are the key properties of tert-butyl N-(5-ethynyl-1-methylpyrazol-4-yl)carbamate?
tert-butyl N-(5-ethynyl-1-methylpyrazol-4-yl)carbamate has a molecular weight of 221.26 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-ethynyl-1-methylpyrazol-4-yl)carbamate is sourced from PubChem (CID 155820579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).