benzyl N-(4-pyrazolo[1,5-a]pyrimidin-3-ylbut-3-ynyl)carbamate

C18H16N4O2 — CID 170462694

IUPACbenzyl N-(4-pyrazolo[1,5-a]pyrimidin-3-ylbut-3-ynyl)carbamate
SMILESO=C(NCCC#Cc1cnn2cccnc12)OCc1ccccc1
InChIInChI=1S/C18H16N4O2/c23-18(24-14-15-7-2-1-3-8-15)20-10-5-4-9-16-13-21-22-12-6-11-19-17(16)22/h1-3,6-8,11-13H,5,10,14H2,(H,20,23)
InChIKeyZWZVLIIZAWWALY-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.40
Rot. Bonds4

About benzyl N-(4-pyrazolo[1,5-a]pyrimidin-3-ylbut-3-ynyl)carbamate

benzyl N-(4-pyrazolo[1,5-a]pyrimidin-3-ylbut-3-ynyl)carbamate (PubChem CID 170462694) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is benzyl N-(4-pyrazolo[1,5-a]pyrimidin-3-ylbut-3-ynyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(4-pyrazolo[1,5-a]pyrimidin-3-ylbut-3-ynyl)carbamate
PubChem CID170462694
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Namebenzyl N-(4-pyrazolo[1,5-a]pyrimidin-3-ylbut-3-ynyl)carbamate
SMILESO=C(NCCC#Cc1cnn2cccnc12)OCc1ccccc1
InChIInChI=1S/C18H16N4O2/c23-18(24-14-15-7-2-1-3-8-15)20-10-5-4-9-16-13-21-22-12-6-11-19-17(16)22/h1-3,6-8,11-13H,5,10,14H2,(H,20,23)
InChIKeyZWZVLIIZAWWALY-UHFFFAOYSA-N
XLogP2.40
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate
CID 170462031
benzyl N-(4-quinolin-5-ylbut-3-ynyl)carbamate
CID 170462744
benzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170461993
benzyl N-(3-pyrazolo[1,5-a]pyrimidin-3-ylprop-2-enyl)carbamate
CID 169471762
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(5-chloropyrimidin-2-yl)but-3-ynyl]carbamate
CID 170463571
benzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170461917
benzyl N-[4-(4-amino-2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170462598
benzyl N-[4-(2-acetylthiophen-3-yl)but-3-ynyl]carbamate
CID 170462128
3-fluoro-2-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylic acid
CID 170462946

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-pyrazolo[1,5-a]pyrimidin-3-ylbut-3-ynyl)carbamate?
The IUPAC name of benzyl N-(4-pyrazolo[1,5-a]pyrimidin-3-ylbut-3-ynyl)carbamate (CID 170462694) is benzyl N-(4-pyrazolo[1,5-a]pyrimidin-3-ylbut-3-ynyl)carbamate.
What is the SMILES notation for benzyl N-(4-pyrazolo[1,5-a]pyrimidin-3-ylbut-3-ynyl)carbamate?
The canonical SMILES for benzyl N-(4-pyrazolo[1,5-a]pyrimidin-3-ylbut-3-ynyl)carbamate is O=C(NCCC#Cc1cnn2cccnc12)OCc1ccccc1.
What is the InChIKey of benzyl N-(4-pyrazolo[1,5-a]pyrimidin-3-ylbut-3-ynyl)carbamate?
The InChIKey is ZWZVLIIZAWWALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c23-18(24-14-15-7-2-1-3-8-15)20-10-5-4-9-16-13-21-22-12-6-11-19-17(16)22/h1-3,6-8,11-13H,5,10,14H2,(H,20,23).
What are the key properties of benzyl N-(4-pyrazolo[1,5-a]pyrimidin-3-ylbut-3-ynyl)carbamate?
benzyl N-(4-pyrazolo[1,5-a]pyrimidin-3-ylbut-3-ynyl)carbamate has a molecular weight of 320.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-pyrazolo[1,5-a]pyrimidin-3-ylbut-3-ynyl)carbamate is sourced from PubChem (CID 170462694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).