[6-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid

C12H19N5O5 — CID 89456974

IUPAC[6-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
SMILESCOC1CC(NC(=O)O)CCN(c2c([N+](=O)[O-])cnn2C)C1
InChIInChI=1S/C12H19N5O5/c1-15-11(10(6-13-15)17(20)21)16-4-3-8(14-12(18)19)5-9(7-16)22-2/h6,8-9,14H,3-5,7H2,1-2H3,(H,18,19)
InChIKeyMPOIVBKHZXKRIG-UHFFFAOYSA-N
MW313.31 g/mol
LogP0.58
Rot. Bonds4

About [6-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid

[6-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid (PubChem CID 89456974) has the molecular formula C12H19N5O5 and a molecular weight of 313.31 g/mol. Its IUPAC name is [6-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid.

Molecular Properties

Compound Name[6-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
PubChem CID89456974
Molecular FormulaC12H19N5O5
Molecular Weight313.31 g/mol
Exact Mass313.14
IUPAC Name[6-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
SMILESCOC1CC(NC(=O)O)CCN(c2c([N+](=O)[O-])cnn2C)C1
InChIInChI=1S/C12H19N5O5/c1-15-11(10(6-13-15)17(20)21)16-4-3-8(14-12(18)19)5-9(7-16)22-2/h6,8-9,14H,3-5,7H2,1-2H3,(H,18,19)
InChIKeyMPOIVBKHZXKRIG-UHFFFAOYSA-N
XLogP0.58
TPSA122.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 50.58
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'}

Analyze [6-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidine
CID 141363083
[(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
CID 89456612
[[1-(1-methyl-4-nitropyrazol-5-yl)-6-oxoazepan-4-yl]amino]carbamic acid
CID 175286055
[1-(4-amino-1-methylpyrazol-5-yl)pyrrolidin-3-yl]carbamic acid
CID 67456245
(3S,5S)-5-amino-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol
CID 129411121
[5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid
CID 89456986
tert-butyl N-[[6-fluoro-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]amino]carbamate
CID 152631457
ethyl 6-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepane-4-carboxylate
CID 86679976
tert-butyl N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
CID 142770505
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
(3R,4S)-3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine
CID 129411738

Frequently Asked Questions

What is the IUPAC name of [6-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid?
The IUPAC name of [6-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid (CID 89456974) is [6-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid.
What is the SMILES notation for [6-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid?
The canonical SMILES for [6-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid is COC1CC(NC(=O)O)CCN(c2c([N+](=O)[O-])cnn2C)C1.
What is the InChIKey of [6-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid?
The InChIKey is MPOIVBKHZXKRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O5/c1-15-11(10(6-13-15)17(20)21)16-4-3-8(14-12(18)19)5-9(7-16)22-2/h6,8-9,14H,3-5,7H2,1-2H3,(H,18,19).
What are the key properties of [6-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid?
[6-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid has a molecular weight of 313.31 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid is sourced from PubChem (CID 89456974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).