[[1-(1-methyl-4-nitropyrazol-5-yl)-6-oxoazepan-4-yl]amino]carbamic acid

C11H16N6O5 — CID 175286055

IUPAC[[1-(1-methyl-4-nitropyrazol-5-yl)-6-oxoazepan-4-yl]amino]carbamic acid
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(NNC(=O)O)CC(=O)C1
InChIInChI=1S/C11H16N6O5/c1-15-10(9(5-12-15)17(21)22)16-3-2-7(4-8(18)6-16)13-14-11(19)20/h5,7,13-14H,2-4,6H2,1H3,(H,19,20)
InChIKeyRFKOQXPKYUFMEO-UHFFFAOYSA-N
MW312.29 g/mol
LogP-0.36
Rot. Bonds4

About [[1-(1-methyl-4-nitropyrazol-5-yl)-6-oxoazepan-4-yl]amino]carbamic acid

[[1-(1-methyl-4-nitropyrazol-5-yl)-6-oxoazepan-4-yl]amino]carbamic acid (PubChem CID 175286055) has the molecular formula C11H16N6O5 and a molecular weight of 312.29 g/mol. Its IUPAC name is [[1-(1-methyl-4-nitropyrazol-5-yl)-6-oxoazepan-4-yl]amino]carbamic acid.

Molecular Properties

Compound Name[[1-(1-methyl-4-nitropyrazol-5-yl)-6-oxoazepan-4-yl]amino]carbamic acid
PubChem CID175286055
Molecular FormulaC11H16N6O5
Molecular Weight312.29 g/mol
Exact Mass312.12
IUPAC Name[[1-(1-methyl-4-nitropyrazol-5-yl)-6-oxoazepan-4-yl]amino]carbamic acid
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(NNC(=O)O)CC(=O)C1
InChIInChI=1S/C11H16N6O5/c1-15-10(9(5-12-15)17(21)22)16-3-2-7(4-8(18)6-16)13-14-11(19)20/h5,7,13-14H,2-4,6H2,1H3,(H,19,20)
InChIKeyRFKOQXPKYUFMEO-UHFFFAOYSA-N
XLogP-0.36
TPSA142.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
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

[6-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
CID 89456974
[(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
CID 89456612
tert-butyl N-[[6-fluoro-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]amino]carbamate
CID 152631457
4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidine
CID 141363083
tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
CID 125496377
ethyl 6-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepane-4-carboxylate
CID 86679976
(3S,5S)-5-amino-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol
CID 129411121
2,2,2-trifluoro-N-[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
CID 86713001
2,2,2-tris[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
CID 174732709
tert-butyl N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
CID 142770505
5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-3-one
CID 86680005
4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol
CID 86679984

Frequently Asked Questions

What is the IUPAC name of [[1-(1-methyl-4-nitropyrazol-5-yl)-6-oxoazepan-4-yl]amino]carbamic acid?
The IUPAC name of [[1-(1-methyl-4-nitropyrazol-5-yl)-6-oxoazepan-4-yl]amino]carbamic acid (CID 175286055) is [[1-(1-methyl-4-nitropyrazol-5-yl)-6-oxoazepan-4-yl]amino]carbamic acid.
What is the SMILES notation for [[1-(1-methyl-4-nitropyrazol-5-yl)-6-oxoazepan-4-yl]amino]carbamic acid?
The canonical SMILES for [[1-(1-methyl-4-nitropyrazol-5-yl)-6-oxoazepan-4-yl]amino]carbamic acid is Cn1ncc([N+](=O)[O-])c1N1CCC(NNC(=O)O)CC(=O)C1.
What is the InChIKey of [[1-(1-methyl-4-nitropyrazol-5-yl)-6-oxoazepan-4-yl]amino]carbamic acid?
The InChIKey is RFKOQXPKYUFMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O5/c1-15-10(9(5-12-15)17(21)22)16-3-2-7(4-8(18)6-16)13-14-11(19)20/h5,7,13-14H,2-4,6H2,1H3,(H,19,20).
What are the key properties of [[1-(1-methyl-4-nitropyrazol-5-yl)-6-oxoazepan-4-yl]amino]carbamic acid?
[[1-(1-methyl-4-nitropyrazol-5-yl)-6-oxoazepan-4-yl]amino]carbamic acid has a molecular weight of 312.29 g/mol, XLogP of -0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(1-methyl-4-nitropyrazol-5-yl)-6-oxoazepan-4-yl]amino]carbamic acid is sourced from PubChem (CID 175286055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).