benzyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate

C14H13N3O2 — CID 90298536

IUPACbenzyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate
SMILESC#Cc1cnn(C)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C14H13N3O2/c1-3-12-9-15-17(2)13(12)16-14(18)19-10-11-7-5-4-6-8-11/h1,4-9H,10H2,2H3,(H,16,18)
InChIKeyJNPVUGBGJURORR-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.15
Rot. Bonds3

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

benzyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate (PubChem CID 90298536) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is benzyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate
PubChem CID90298536
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Namebenzyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate
SMILESC#Cc1cnn(C)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C14H13N3O2/c1-3-12-9-15-17(2)13(12)16-14(18)19-10-11-7-5-4-6-8-11/h1,4-9H,10H2,2H3,(H,16,18)
InChIKeyJNPVUGBGJURORR-UHFFFAOYSA-N
XLogP2.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate?
The IUPAC name of benzyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate (CID 90298536) is benzyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate.
What is the SMILES notation for benzyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate?
The canonical SMILES for benzyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate is C#Cc1cnn(C)c1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate?
The InChIKey is JNPVUGBGJURORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-3-12-9-15-17(2)13(12)16-14(18)19-10-11-7-5-4-6-8-11/h1,4-9H,10H2,2H3,(H,16,18).
What are the key properties of benzyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate?
benzyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate has a molecular weight of 255.28 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate is sourced from PubChem (CID 90298536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).