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

C15H15N3O2 — CID 123969819

IUPAC1-phenylethyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate
SMILESC#Cc1cnn(C)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C15H15N3O2/c1-4-12-10-16-18(3)14(12)17-15(19)20-11(2)13-8-6-5-7-9-13/h1,5-11H,2-3H3,(H,17,19)
InChIKeyKYRVZAYXHOZFTM-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.71
Rot. Bonds3

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

1-phenylethyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate (PubChem CID 123969819) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-phenylethyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate.

Molecular Properties

Compound Name1-phenylethyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate
PubChem CID123969819
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name1-phenylethyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate
SMILESC#Cc1cnn(C)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C15H15N3O2/c1-4-12-10-16-18(3)14(12)17-15(19)20-11(2)13-8-6-5-7-9-13/h1,5-11H,2-3H3,(H,17,19)
InChIKeyKYRVZAYXHOZFTM-UHFFFAOYSA-N
XLogP2.71
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.71
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 1-phenylethyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate?
The IUPAC name of 1-phenylethyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate (CID 123969819) is 1-phenylethyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate.
What is the SMILES notation for 1-phenylethyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate?
The canonical SMILES for 1-phenylethyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate is C#Cc1cnn(C)c1NC(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate?
The InChIKey is KYRVZAYXHOZFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-4-12-10-16-18(3)14(12)17-15(19)20-11(2)13-8-6-5-7-9-13/h1,5-11H,2-3H3,(H,17,19).
What are the key properties of 1-phenylethyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate?
1-phenylethyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate has a molecular weight of 269.30 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate is sourced from PubChem (CID 123969819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).