tert-butyl N-[2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]ethyl]carbamate

C11H18N4O5 — CID 154660176

IUPACtert-butyl N-[2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1nc([N+](=O)[O-])cc1CO
InChIInChI=1S/C11H18N4O5/c1-11(2,3)20-10(17)12-4-5-14-8(7-16)6-9(13-14)15(18)19/h6,16H,4-5,7H2,1-3H3,(H,12,17)
InChIKeyCSLOYTLPCCFRSI-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.81
Rot. Bonds5

About tert-butyl N-[2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]ethyl]carbamate

tert-butyl N-[2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]ethyl]carbamate (PubChem CID 154660176) has the molecular formula C11H18N4O5 and a molecular weight of 286.29 g/mol. Its IUPAC name is tert-butyl N-[2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]ethyl]carbamate
PubChem CID154660176
Molecular FormulaC11H18N4O5
Molecular Weight286.29 g/mol
Exact Mass286.13
IUPAC Nametert-butyl N-[2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1nc([N+](=O)[O-])cc1CO
InChIInChI=1S/C11H18N4O5/c1-11(2,3)20-10(17)12-4-5-14-8(7-16)6-9(13-14)15(18)19/h6,16H,4-5,7H2,1-3H3,(H,12,17)
InChIKeyCSLOYTLPCCFRSI-UHFFFAOYSA-N
XLogP0.81
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]ethyl]carbamate (CID 154660176) is tert-butyl N-[2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCn1nc([N+](=O)[O-])cc1CO.
What is the InChIKey of tert-butyl N-[2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]ethyl]carbamate?
The InChIKey is CSLOYTLPCCFRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O5/c1-11(2,3)20-10(17)12-4-5-14-8(7-16)6-9(13-14)15(18)19/h6,16H,4-5,7H2,1-3H3,(H,12,17).
What are the key properties of tert-butyl N-[2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]ethyl]carbamate has a molecular weight of 286.29 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 154660176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).