tert-butyl N-[3-(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)propyl]carbamate

C13H21N5O4 — CID 58465101

IUPACtert-butyl N-[3-(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1CCn2ncc([N+](=O)[O-])c21
InChIInChI=1S/C13H21N5O4/c1-13(2,3)22-12(19)14-5-4-6-16-7-8-17-11(16)10(9-15-17)18(20)21/h9H,4-8H2,1-3H3,(H,14,19)
InChIKeyDHRLXGUMUQOKQW-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.53
Rot. Bonds5

About tert-butyl N-[3-(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)propyl]carbamate

tert-butyl N-[3-(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)propyl]carbamate (PubChem CID 58465101) has the molecular formula C13H21N5O4 and a molecular weight of 311.34 g/mol. Its IUPAC name is tert-butyl N-[3-(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)propyl]carbamate
PubChem CID58465101
Molecular FormulaC13H21N5O4
Molecular Weight311.34 g/mol
Exact Mass311.16
IUPAC Nametert-butyl N-[3-(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1CCn2ncc([N+](=O)[O-])c21
InChIInChI=1S/C13H21N5O4/c1-13(2,3)22-12(19)14-5-4-6-16-7-8-17-11(16)10(9-15-17)18(20)21/h9H,4-8H2,1-3H3,(H,14,19)
InChIKeyDHRLXGUMUQOKQW-UHFFFAOYSA-N
XLogP1.53
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)propyl]carbamate (CID 58465101) is tert-butyl N-[3-(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)propyl]carbamate is CC(C)(C)OC(=O)NCCCN1CCn2ncc([N+](=O)[O-])c21.
What is the InChIKey of tert-butyl N-[3-(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)propyl]carbamate?
The InChIKey is DHRLXGUMUQOKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O4/c1-13(2,3)22-12(19)14-5-4-6-16-7-8-17-11(16)10(9-15-17)18(20)21/h9H,4-8H2,1-3H3,(H,14,19).
What are the key properties of tert-butyl N-[3-(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)propyl]carbamate?
tert-butyl N-[3-(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)propyl]carbamate has a molecular weight of 311.34 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)propyl]carbamate is sourced from PubChem (CID 58465101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).