tert-butyl N-(cyanomethyl)-N-(1,4-dimethylpyrazol-3-yl)carbamate

C12H18N4O2 — CID 164520877

IUPACtert-butyl N-(cyanomethyl)-N-(1,4-dimethylpyrazol-3-yl)carbamate
SMILESCc1cn(C)nc1N(CC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C12H18N4O2/c1-9-8-15(5)14-10(9)16(7-6-13)11(17)18-12(2,3)4/h8H,7H2,1-5H3
InChIKeyOURCINKMZAKOFM-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.99
Rot. Bonds2

About tert-butyl N-(cyanomethyl)-N-(1,4-dimethylpyrazol-3-yl)carbamate

tert-butyl N-(cyanomethyl)-N-(1,4-dimethylpyrazol-3-yl)carbamate (PubChem CID 164520877) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is tert-butyl N-(cyanomethyl)-N-(1,4-dimethylpyrazol-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(cyanomethyl)-N-(1,4-dimethylpyrazol-3-yl)carbamate
PubChem CID164520877
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Nametert-butyl N-(cyanomethyl)-N-(1,4-dimethylpyrazol-3-yl)carbamate
SMILESCc1cn(C)nc1N(CC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C12H18N4O2/c1-9-8-15(5)14-10(9)16(7-6-13)11(17)18-12(2,3)4/h8H,7H2,1-5H3
InChIKeyOURCINKMZAKOFM-UHFFFAOYSA-N
XLogP1.99
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyanomethyl)-N-(1,4-dimethylpyrazol-3-yl)carbamate?
The IUPAC name of tert-butyl N-(cyanomethyl)-N-(1,4-dimethylpyrazol-3-yl)carbamate (CID 164520877) is tert-butyl N-(cyanomethyl)-N-(1,4-dimethylpyrazol-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(cyanomethyl)-N-(1,4-dimethylpyrazol-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(cyanomethyl)-N-(1,4-dimethylpyrazol-3-yl)carbamate is Cc1cn(C)nc1N(CC#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(cyanomethyl)-N-(1,4-dimethylpyrazol-3-yl)carbamate?
The InChIKey is OURCINKMZAKOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-9-8-15(5)14-10(9)16(7-6-13)11(17)18-12(2,3)4/h8H,7H2,1-5H3.
What are the key properties of tert-butyl N-(cyanomethyl)-N-(1,4-dimethylpyrazol-3-yl)carbamate?
tert-butyl N-(cyanomethyl)-N-(1,4-dimethylpyrazol-3-yl)carbamate has a molecular weight of 250.30 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(cyanomethyl)-N-(1,4-dimethylpyrazol-3-yl)carbamate is sourced from PubChem (CID 164520877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).