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

C16H17N3O2 — CID 170461917

IUPACbenzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate
SMILESCc1[nH]ncc1C#CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C16H17N3O2/c1-13-15(11-18-19-13)9-5-6-10-17-16(20)21-12-14-7-3-2-4-8-14/h2-4,7-8,11H,6,10,12H2,1H3,(H,17,20)(H,18,19)
InChIKeyLEQFYFOIJMXWMV-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.39
Rot. Bonds4

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

benzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate (PubChem CID 170461917) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is benzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate
PubChem CID170461917
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Namebenzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate
SMILESCc1[nH]ncc1C#CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C16H17N3O2/c1-13-15(11-18-19-13)9-5-6-10-17-16(20)21-12-14-7-3-2-4-8-14/h2-4,7-8,11H,6,10,12H2,1H3,(H,17,20)(H,18,19)
InChIKeyLEQFYFOIJMXWMV-UHFFFAOYSA-N
XLogP2.39
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.39
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-(1H-indazol-7-yl)but-3-ynyl]carbamate
CID 170462677
benzyl N-[4-(2-acetylthiophen-3-yl)but-3-ynyl]carbamate
CID 170462128
benzyl N-[4-(1H-pyrazol-5-yl)but-3-ynyl]carbamate
CID 170461901
benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate
CID 170462144
benzyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate
CID 170462031
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
CID 170463586
benzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170461993
benzyl N-[4-(3-methyl-2H-indazol-6-yl)but-3-ynyl]carbamate
CID 170462720
benzyl N-[4-(5-formyl-2-methylphenyl)but-3-ynyl]carbamate
CID 170462461
benzyl N-[4-(4-amino-2-fluoro-3-methylphenyl)but-3-ynyl]carbamate
CID 170462543
benzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate
CID 170462581

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate (CID 170461917) is benzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate is Cc1[nH]ncc1C#CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate?
The InChIKey is LEQFYFOIJMXWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-13-15(11-18-19-13)9-5-6-10-17-16(20)21-12-14-7-3-2-4-8-14/h2-4,7-8,11H,6,10,12H2,1H3,(H,17,20)(H,18,19).
What are the key properties of benzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate?
benzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate has a molecular weight of 283.33 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170461917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).