benzyl N-[4-(1H-pyrazol-5-yl)but-3-ynyl]carbamate

C15H15N3O2 — CID 170461901

IUPACbenzyl N-[4-(1H-pyrazol-5-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccn[nH]1)OCc1ccccc1
InChIInChI=1S/C15H15N3O2/c19-15(20-12-13-6-2-1-3-7-13)16-10-5-4-8-14-9-11-17-18-14/h1-3,6-7,9,11H,5,10,12H2,(H,16,19)(H,17,18)
InChIKeyUEQJRYLFSLHIML-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.08
Rot. Bonds4

About benzyl N-[4-(1H-pyrazol-5-yl)but-3-ynyl]carbamate

benzyl N-[4-(1H-pyrazol-5-yl)but-3-ynyl]carbamate (PubChem CID 170461901) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is benzyl N-[4-(1H-pyrazol-5-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(1H-pyrazol-5-yl)but-3-ynyl]carbamate
PubChem CID170461901
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Namebenzyl N-[4-(1H-pyrazol-5-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccn[nH]1)OCc1ccccc1
InChIInChI=1S/C15H15N3O2/c19-15(20-12-13-6-2-1-3-7-13)16-10-5-4-8-14-9-11-17-18-14/h1-3,6-7,9,11H,5,10,12H2,(H,16,19)(H,17,18)
InChIKeyUEQJRYLFSLHIML-UHFFFAOYSA-N
XLogP2.08
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate
CID 170462011
benzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170461917
benzyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate
CID 170462677
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
3-fluoro-2-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylic acid
CID 170462946
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[4-(5-chloropyrimidin-2-yl)but-3-ynyl]carbamate
CID 170463571
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957
benzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170461993
benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
CID 170462198

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(1H-pyrazol-5-yl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(1H-pyrazol-5-yl)but-3-ynyl]carbamate (CID 170461901) is benzyl N-[4-(1H-pyrazol-5-yl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(1H-pyrazol-5-yl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(1H-pyrazol-5-yl)but-3-ynyl]carbamate is O=C(NCCC#Cc1ccn[nH]1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(1H-pyrazol-5-yl)but-3-ynyl]carbamate?
The InChIKey is UEQJRYLFSLHIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c19-15(20-12-13-6-2-1-3-7-13)16-10-5-4-8-14-9-11-17-18-14/h1-3,6-7,9,11H,5,10,12H2,(H,16,19)(H,17,18).
What are the key properties of benzyl N-[4-(1H-pyrazol-5-yl)but-3-ynyl]carbamate?
benzyl N-[4-(1H-pyrazol-5-yl)but-3-ynyl]carbamate has a molecular weight of 269.30 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(1H-pyrazol-5-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170461901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).