tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate

C11H19N3O2 — CID 69176267

IUPACtert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCn1cccn1
InChIInChI=1S/C11H19N3O2/c1-11(2,3)16-10(15)12-6-4-8-14-9-5-7-13-14/h5,7,9H,4,6,8H2,1-3H3,(H,12,15)
InChIKeyBEHQKTSNATZKJE-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.80
Rot. Bonds4

About tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate

tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate (PubChem CID 69176267) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
PubChem CID69176267
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nametert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCn1cccn1
InChIInChI=1S/C11H19N3O2/c1-11(2,3)16-10(15)12-6-4-8-14-9-5-7-13-14/h5,7,9H,4,6,8H2,1-3H3,(H,12,15)
InChIKeyBEHQKTSNATZKJE-UHFFFAOYSA-N
XLogP1.80
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate
CID 111887269
tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887268
tert-butyl N-[2-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111883489
tert-butyl N-[3-(tetrazol-1-yl)propyl]carbamate
CID 54407634
2-(tert-butylamino)-N-(3-pyrazol-1-ylpropyl)acetamide
CID 112685077
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111906530
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412374
3-methyl-N-(3-pyrazol-1-ylpropyl)butanamide
CID 51077805
2-methyl-3-pyrazol-1-yl-N-(3-pyrazol-1-ylpropyl)propanamide
CID 131920894
tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886306
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
CID 162677574
CID 154687839
CID 154687839

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate?
The IUPAC name of tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate (CID 69176267) is tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate?
The canonical SMILES for tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate is CC(C)(C)OC(=O)NCCCn1cccn1.
What is the InChIKey of tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate?
The InChIKey is BEHQKTSNATZKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-11(2,3)16-10(15)12-6-4-8-14-9-5-7-13-14/h5,7,9H,4,6,8H2,1-3H3,(H,12,15).
What are the key properties of tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate?
tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate has a molecular weight of 225.29 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate is sourced from PubChem (CID 69176267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).