tert-butyl N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate

C17H29N5O5 — CID 142770505

IUPACtert-butyl N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
SMILESCOCC1CCN(c2c([N+](=O)[O-])cnn2C)CCC1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H29N5O5/c1-17(2,3)27-16(23)19-13-7-9-21(8-6-12(13)11-26-5)15-14(22(24)25)10-18-20(15)4/h10,12-13H,6-9,11H2,1-5H3,(H,19,23)
InChIKeyHQPWBZLLFFCRQN-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.08
Rot. Bonds5

About tert-butyl N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate

tert-butyl N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate (PubChem CID 142770505) has the molecular formula C17H29N5O5 and a molecular weight of 383.45 g/mol. Its IUPAC name is tert-butyl N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
PubChem CID142770505
Molecular FormulaC17H29N5O5
Molecular Weight383.45 g/mol
Exact Mass383.22
IUPAC Nametert-butyl N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
SMILESCOCC1CCN(c2c([N+](=O)[O-])cnn2C)CCC1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H29N5O5/c1-17(2,3)27-16(23)19-13-7-9-21(8-6-12(13)11-26-5)15-14(22(24)25)10-18-20(15)4/h10,12-13H,6-9,11H2,1-5H3,(H,19,23)
InChIKeyHQPWBZLLFFCRQN-UHFFFAOYSA-N
XLogP2.08
TPSA111.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
CID 125496377
tert-butyl N-[(8R,9S)-8-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)-5-azaspiro[2.6]nonan-9-yl]carbamate
CID 89484198
tert-butyl N-[[4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methyl]carbamate
CID 86680146
[(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
CID 89456612
4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidine
CID 141363083
tert-butyl N-[[6-fluoro-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]amino]carbamate
CID 152631457
tert-butyl N-[(3S,4R,7S)-3-methoxy-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 86713843
tert-butyl N-[3-methoxy-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 123886171
tert-butyl N-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 118270554
tert-butyl N-[7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 144595344
2,2,2-tris[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
CID 174732709
[6-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
CID 89456974

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate (CID 142770505) is tert-butyl N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate is COCC1CCN(c2c([N+](=O)[O-])cnn2C)CCC1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate?
The InChIKey is HQPWBZLLFFCRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O5/c1-17(2,3)27-16(23)19-13-7-9-21(8-6-12(13)11-26-5)15-14(22(24)25)10-18-20(15)4/h10,12-13H,6-9,11H2,1-5H3,(H,19,23).
What are the key properties of tert-butyl N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate?
tert-butyl N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate has a molecular weight of 383.45 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate is sourced from PubChem (CID 142770505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).