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

C11H18N6O4 — CID 174732773

IUPACamino-[6-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
SMILESCn1ncc([N+](=O)[O-])c1C1CNCCC(N(N)C(=O)O)C1
InChIInChI=1S/C11H18N6O4/c1-15-10(9(6-14-15)17(20)21)7-4-8(2-3-13-5-7)16(12)11(18)19/h6-8,13H,2-5,12H2,1H3,(H,18,19)
InChIKeyWUYVGANYYMJJSI-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.02
Rot. Bonds3

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

amino-[6-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid (PubChem CID 174732773) has the molecular formula C11H18N6O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is amino-[6-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid.

Molecular Properties

Compound Nameamino-[6-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
PubChem CID174732773
Molecular FormulaC11H18N6O4
Molecular Weight298.30 g/mol
Exact Mass298.14
IUPAC Nameamino-[6-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
SMILESCn1ncc([N+](=O)[O-])c1C1CNCCC(N(N)C(=O)O)C1
InChIInChI=1S/C11H18N6O4/c1-15-10(9(6-14-15)17(20)21)7-4-8(2-3-13-5-7)16(12)11(18)19/h6-8,13H,2-5,12H2,1H3,(H,18,19)
InChIKeyWUYVGANYYMJJSI-UHFFFAOYSA-N
XLogP0.02
TPSA139.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1-methyl-4-nitropyrazol-5-yl) N-tert-butyl-N-[(3S)-pyrrolidin-3-yl]carbamate
CID 175123004
[7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid
CID 90072847
(3S,6S)-6-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol
CID 129409216
[(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid
CID 118269931
1,4-dimethyl-5-pyrrolidin-3-ylpyrazole
CID 82596920
[(3R,4R,7R)-3-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl] acetate
CID 125493182
tert-butyl N-[(3S,4R,7S)-3-methoxy-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 86713843
1-methyl-4-nitro-5-[(2R)-2,3,6,7-tetrahydrooxepin-2-yl]pyrazole
CID 125482018
5-(6-fluorooxepan-2-yl)-1-methyl-4-nitropyrazole
CID 144923536
5-[methyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
CID 61404765
tert-butyl N-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 118270554
N-methyl-N-(4-methyl-3-nitrophenyl)pyrrolidin-3-amine
CID 63301254

Frequently Asked Questions

What is the IUPAC name of amino-[6-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid?
The IUPAC name of amino-[6-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid (CID 174732773) is amino-[6-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid.
What is the SMILES notation for amino-[6-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid?
The canonical SMILES for amino-[6-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid is Cn1ncc([N+](=O)[O-])c1C1CNCCC(N(N)C(=O)O)C1.
What is the InChIKey of amino-[6-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid?
The InChIKey is WUYVGANYYMJJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O4/c1-15-10(9(6-14-15)17(20)21)7-4-8(2-3-13-5-7)16(12)11(18)19/h6-8,13H,2-5,12H2,1H3,(H,18,19).
What are the key properties of amino-[6-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid?
amino-[6-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid has a molecular weight of 298.30 g/mol, XLogP of 0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[6-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid is sourced from PubChem (CID 174732773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).