prop-2-ynyl N-(5-tert-butyl-3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate

C16H17ClN4O2 — CID 142769608

IUPACprop-2-ynyl N-(5-tert-butyl-3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate
SMILESC#CCOC(=O)Nc1c(Cl)nn(-c2cccnc2)c1C(C)(C)C
InChIInChI=1S/C16H17ClN4O2/c1-5-9-23-15(22)19-12-13(16(2,3)4)21(20-14(12)17)11-7-6-8-18-10-11/h1,6-8,10H,9H2,2-4H3,(H,19,22)
InChIKeyWNPAOJUPLXFHTQ-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.40
Rot. Bonds3

About prop-2-ynyl N-(5-tert-butyl-3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate

prop-2-ynyl N-(5-tert-butyl-3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate (PubChem CID 142769608) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is prop-2-ynyl N-(5-tert-butyl-3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-(5-tert-butyl-3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate
PubChem CID142769608
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Nameprop-2-ynyl N-(5-tert-butyl-3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate
SMILESC#CCOC(=O)Nc1c(Cl)nn(-c2cccnc2)c1C(C)(C)C
InChIInChI=1S/C16H17ClN4O2/c1-5-9-23-15(22)19-12-13(16(2,3)4)21(20-14(12)17)11-7-6-8-18-10-11/h1,6-8,10H,9H2,2-4H3,(H,19,22)
InChIKeyWNPAOJUPLXFHTQ-UHFFFAOYSA-N
XLogP3.40
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 prop-2-ynyl N-(5-tert-butyl-3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate?
The IUPAC name of prop-2-ynyl N-(5-tert-butyl-3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate (CID 142769608) is prop-2-ynyl N-(5-tert-butyl-3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate.
What is the SMILES notation for prop-2-ynyl N-(5-tert-butyl-3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate?
The canonical SMILES for prop-2-ynyl N-(5-tert-butyl-3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate is C#CCOC(=O)Nc1c(Cl)nn(-c2cccnc2)c1C(C)(C)C.
What is the InChIKey of prop-2-ynyl N-(5-tert-butyl-3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate?
The InChIKey is WNPAOJUPLXFHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c1-5-9-23-15(22)19-12-13(16(2,3)4)21(20-14(12)17)11-7-6-8-18-10-11/h1,6-8,10H,9H2,2-4H3,(H,19,22).
What are the key properties of prop-2-ynyl N-(5-tert-butyl-3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate?
prop-2-ynyl N-(5-tert-butyl-3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate has a molecular weight of 332.79 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-(5-tert-butyl-3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate is sourced from PubChem (CID 142769608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).