tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate

C17H20N4O2 — CID 71519697

IUPACtert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)OC(C)(C)C)c1cn(-c2cccnc2)nc1C
InChIInChI=1S/C17H20N4O2/c1-6-10-20(16(22)23-17(3,4)5)15-12-21(19-13(15)2)14-8-7-9-18-11-14/h1,7-9,11-12H,10H2,2-5H3
InChIKeyQLJQBCUYMPFXNC-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.95
Rot. Bonds3

About tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate

tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate (PubChem CID 71519697) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate
PubChem CID71519697
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Nametert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)OC(C)(C)C)c1cn(-c2cccnc2)nc1C
InChIInChI=1S/C17H20N4O2/c1-6-10-20(16(22)23-17(3,4)5)15-12-21(19-13(15)2)14-8-7-9-18-11-14/h1,7-9,11-12H,10H2,2-5H3
InChIKeyQLJQBCUYMPFXNC-UHFFFAOYSA-N
XLogP2.95
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
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 tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate?
The IUPAC name of tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate (CID 71519697) is tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate.
What is the SMILES notation for tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate?
The canonical SMILES for tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate is C#CCN(C(=O)OC(C)(C)C)c1cn(-c2cccnc2)nc1C.
What is the InChIKey of tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate?
The InChIKey is QLJQBCUYMPFXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-6-10-20(16(22)23-17(3,4)5)15-12-21(19-13(15)2)14-8-7-9-18-11-14/h1,7-9,11-12H,10H2,2-5H3.
What are the key properties of tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate?
tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate has a molecular weight of 312.37 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate is sourced from PubChem (CID 71519697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).