tert-butyl N-[[5-(cyanomethyl)-1-methylpyrazol-3-yl]methyl]-N-cyclopropylcarbamate

C15H22N4O2 — CID 129268416

IUPACtert-butyl N-[[5-(cyanomethyl)-1-methylpyrazol-3-yl]methyl]-N-cyclopropylcarbamate
SMILESCn1nc(CN(C(=O)OC(C)(C)C)C2CC2)cc1CC#N
InChIInChI=1S/C15H22N4O2/c1-15(2,3)21-14(20)19(12-5-6-12)10-11-9-13(7-8-16)18(4)17-11/h9,12H,5-7,10H2,1-4H3
InChIKeyZQRJAJAEKAKCKR-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.39
Rot. Bonds4

About tert-butyl N-[[5-(cyanomethyl)-1-methylpyrazol-3-yl]methyl]-N-cyclopropylcarbamate

tert-butyl N-[[5-(cyanomethyl)-1-methylpyrazol-3-yl]methyl]-N-cyclopropylcarbamate (PubChem CID 129268416) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is tert-butyl N-[[5-(cyanomethyl)-1-methylpyrazol-3-yl]methyl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(cyanomethyl)-1-methylpyrazol-3-yl]methyl]-N-cyclopropylcarbamate
PubChem CID129268416
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Nametert-butyl N-[[5-(cyanomethyl)-1-methylpyrazol-3-yl]methyl]-N-cyclopropylcarbamate
SMILESCn1nc(CN(C(=O)OC(C)(C)C)C2CC2)cc1CC#N
InChIInChI=1S/C15H22N4O2/c1-15(2,3)21-14(20)19(12-5-6-12)10-11-9-13(7-8-16)18(4)17-11/h9,12H,5-7,10H2,1-4H3
InChIKeyZQRJAJAEKAKCKR-UHFFFAOYSA-N
XLogP2.39
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(cyanomethyl)-1-methylpyrazol-3-yl]methyl]-N-cyclopropylcarbamate?
The IUPAC name of tert-butyl N-[[5-(cyanomethyl)-1-methylpyrazol-3-yl]methyl]-N-cyclopropylcarbamate (CID 129268416) is tert-butyl N-[[5-(cyanomethyl)-1-methylpyrazol-3-yl]methyl]-N-cyclopropylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(cyanomethyl)-1-methylpyrazol-3-yl]methyl]-N-cyclopropylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(cyanomethyl)-1-methylpyrazol-3-yl]methyl]-N-cyclopropylcarbamate is Cn1nc(CN(C(=O)OC(C)(C)C)C2CC2)cc1CC#N.
What is the InChIKey of tert-butyl N-[[5-(cyanomethyl)-1-methylpyrazol-3-yl]methyl]-N-cyclopropylcarbamate?
The InChIKey is ZQRJAJAEKAKCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-15(2,3)21-14(20)19(12-5-6-12)10-11-9-13(7-8-16)18(4)17-11/h9,12H,5-7,10H2,1-4H3.
What are the key properties of tert-butyl N-[[5-(cyanomethyl)-1-methylpyrazol-3-yl]methyl]-N-cyclopropylcarbamate?
tert-butyl N-[[5-(cyanomethyl)-1-methylpyrazol-3-yl]methyl]-N-cyclopropylcarbamate has a molecular weight of 290.37 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(cyanomethyl)-1-methylpyrazol-3-yl]methyl]-N-cyclopropylcarbamate is sourced from PubChem (CID 129268416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).