tert-butyl N-[[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]methyl]carbamate

C17H20N4O2 — CID 71996897

IUPACtert-butyl N-[[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnn(Cc2ccccc2C#N)c1
InChIInChI=1S/C17H20N4O2/c1-17(2,3)23-16(22)19-9-13-10-20-21(11-13)12-15-7-5-4-6-14(15)8-18/h4-7,10-11H,9,12H2,1-3H3,(H,19,22)
InChIKeyXHLHIRMACUONEX-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.83
Rot. Bonds4

About tert-butyl N-[[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]methyl]carbamate

tert-butyl N-[[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]methyl]carbamate (PubChem CID 71996897) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is tert-butyl N-[[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]methyl]carbamate
PubChem CID71996897
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Nametert-butyl N-[[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnn(Cc2ccccc2C#N)c1
InChIInChI=1S/C17H20N4O2/c1-17(2,3)23-16(22)19-9-13-10-20-21(11-13)12-15-7-5-4-6-14(15)8-18/h4-7,10-11H,9,12H2,1-3H3,(H,19,22)
InChIKeyXHLHIRMACUONEX-UHFFFAOYSA-N
XLogP2.83
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]methyl]carbamate (CID 71996897) is tert-butyl N-[[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cnn(Cc2ccccc2C#N)c1.
What is the InChIKey of tert-butyl N-[[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]methyl]carbamate?
The InChIKey is XHLHIRMACUONEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-17(2,3)23-16(22)19-9-13-10-20-21(11-13)12-15-7-5-4-6-14(15)8-18/h4-7,10-11H,9,12H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]methyl]carbamate?
tert-butyl N-[[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]methyl]carbamate has a molecular weight of 312.37 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]methyl]carbamate is sourced from PubChem (CID 71996897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).