tert-butyl 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylate

C14H21N5O5 — CID 86680013

IUPACtert-butyl 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylate
SMILESCn1ncc([N+](=O)[O-])c1N1CCN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C14H21N5O5/c1-14(2,3)24-13(21)17-6-5-11(20)18(8-7-17)12-10(19(22)23)9-15-16(12)4/h9H,5-8H2,1-4H3
InChIKeyFVCGNBPOESUEFT-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.30
Rot. Bonds2

About tert-butyl 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylate

tert-butyl 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylate (PubChem CID 86680013) has the molecular formula C14H21N5O5 and a molecular weight of 339.35 g/mol. Its IUPAC name is tert-butyl 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylate
PubChem CID86680013
Molecular FormulaC14H21N5O5
Molecular Weight339.35 g/mol
Exact Mass339.15
IUPAC Nametert-butyl 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylate
SMILESCn1ncc([N+](=O)[O-])c1N1CCN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C14H21N5O5/c1-14(2,3)24-13(21)17-6-5-11(20)18(8-7-17)12-10(19(22)23)9-15-16(12)4/h9H,5-8H2,1-4H3
InChIKeyFVCGNBPOESUEFT-UHFFFAOYSA-N
XLogP1.30
TPSA110.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.30
H-Bond Donors ≤ 50
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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Related Compounds

4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylic acid
CID 89456562
tert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate
CID 170647755
tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
CID 125496377
tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 130246101
tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 167374586
tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238
tert-butyl 4-(4-amino-1-methylpyrazol-5-yl)-3-methylpiperazine-1-carboxylate
CID 89456401
tert-butyl N-[[4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methyl]carbamate
CID 86680146
tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087
tert-butyl N-[[6-fluoro-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]amino]carbamate
CID 152631457
tert-butyl 3-(4-nitropyrazol-1-yl)-4-oxopiperidine-1-carboxylate
CID 118288827
tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288867

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylate (CID 86680013) is tert-butyl 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylate is Cn1ncc([N+](=O)[O-])c1N1CCN(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of tert-butyl 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylate?
The InChIKey is FVCGNBPOESUEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O5/c1-14(2,3)24-13(21)17-6-5-11(20)18(8-7-17)12-10(19(22)23)9-15-16(12)4/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylate?
tert-butyl 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 86680013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).