tert-butyl N-[4-(1H-pyrazol-5-yloxy)butyl]carbamate

C12H21N3O3 — CID 164885813

IUPACtert-butyl N-[4-(1H-pyrazol-5-yloxy)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCOc1ccn[nH]1
InChIInChI=1S/C12H21N3O3/c1-12(2,3)18-11(16)13-7-4-5-9-17-10-6-8-14-15-10/h6,8H,4-5,7,9H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyAUDMRWCOYCAPDC-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.09
Rot. Bonds6

About tert-butyl N-[4-(1H-pyrazol-5-yloxy)butyl]carbamate

tert-butyl N-[4-(1H-pyrazol-5-yloxy)butyl]carbamate (PubChem CID 164885813) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is tert-butyl N-[4-(1H-pyrazol-5-yloxy)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(1H-pyrazol-5-yloxy)butyl]carbamate
PubChem CID164885813
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nametert-butyl N-[4-(1H-pyrazol-5-yloxy)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCOc1ccn[nH]1
InChIInChI=1S/C12H21N3O3/c1-12(2,3)18-11(16)13-7-4-5-9-17-10-6-8-14-15-10/h6,8H,4-5,7,9H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyAUDMRWCOYCAPDC-UHFFFAOYSA-N
XLogP2.09
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[3-oxo-3-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]propyl]carbamate
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tert-butyl N-[2-(1H-pyrazol-5-ylmethylamino)butyl]carbamate
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5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate
CID 176549664
4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tripyridin-2-ylphosphanium
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tert-butyl N-[3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]propyl]carbamate
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tert-butyl N-[4-(pyridin-2-ylmethylamino)butyl]carbamate
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tert-butyl N-[4-(hydroxymethoxy)butyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(1H-pyrazol-5-yloxy)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(1H-pyrazol-5-yloxy)butyl]carbamate (CID 164885813) is tert-butyl N-[4-(1H-pyrazol-5-yloxy)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(1H-pyrazol-5-yloxy)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(1H-pyrazol-5-yloxy)butyl]carbamate is CC(C)(C)OC(=O)NCCCCOc1ccn[nH]1.
What is the InChIKey of tert-butyl N-[4-(1H-pyrazol-5-yloxy)butyl]carbamate?
The InChIKey is AUDMRWCOYCAPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-12(2,3)18-11(16)13-7-4-5-9-17-10-6-8-14-15-10/h6,8H,4-5,7,9H2,1-3H3,(H,13,16)(H,14,15).
What are the key properties of tert-butyl N-[4-(1H-pyrazol-5-yloxy)butyl]carbamate?
tert-butyl N-[4-(1H-pyrazol-5-yloxy)butyl]carbamate has a molecular weight of 255.32 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(1H-pyrazol-5-yloxy)butyl]carbamate is sourced from PubChem (CID 164885813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).