[5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid

C13H19FN4O5 — CID 89456986

IUPAC[5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid
SMILESCOC1CCC(F)(c2c([N+](=O)[O-])cnn2C)CCC1NC(=O)O
InChIInChI=1S/C13H19FN4O5/c1-17-11(9(7-15-17)18(21)22)13(14)5-3-8(16-12(19)20)10(23-2)4-6-13/h7-8,10,16H,3-6H2,1-2H3,(H,19,20)
InChIKeyFCYUJZBGBYPKPX-UHFFFAOYSA-N
MW330.32 g/mol
LogP1.72
Rot. Bonds4

About [5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid

[5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid (PubChem CID 89456986) has the molecular formula C13H19FN4O5 and a molecular weight of 330.32 g/mol. Its IUPAC name is [5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid.

Molecular Properties

Compound Name[5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid
PubChem CID89456986
Molecular FormulaC13H19FN4O5
Molecular Weight330.32 g/mol
Exact Mass330.13
IUPAC Name[5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid
SMILESCOC1CCC(F)(c2c([N+](=O)[O-])cnn2C)CCC1NC(=O)O
InChIInChI=1S/C13H19FN4O5/c1-17-11(9(7-15-17)18(21)22)13(14)5-3-8(16-12(19)20)10(23-2)4-6-13/h7-8,10,16H,3-6H2,1-2H3,(H,19,20)
InChIKeyFCYUJZBGBYPKPX-UHFFFAOYSA-N
XLogP1.72
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
CID 89456612
tert-butyl N-[(8R,9S)-8-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)-5-azaspiro[2.6]nonan-9-yl]carbamate
CID 89484198
[6-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
CID 89456974
[7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid
CID 90072847
[(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid
CID 118269931
4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidine
CID 141363083
[(3S,4R,7S)-3-methoxy-7-(4-nitro-1H-pyrazol-5-yl)oxepan-4-yl]carbamic acid
CID 118269855
[1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepan-4-yl]carbamic acid
CID 89456457
tert-butyl N-[(3S,4R,7S)-3-methoxy-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 86713843
3,3-bis(1-methyl-4-nitropyrazol-5-yl)azepane
CID 174732706
tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
CID 125496377
tert-butyl N-[[6-fluoro-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]amino]carbamate
CID 152631457

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid?
The IUPAC name of [5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid (CID 89456986) is [5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid.
What is the SMILES notation for [5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid?
The canonical SMILES for [5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid is COC1CCC(F)(c2c([N+](=O)[O-])cnn2C)CCC1NC(=O)O.
What is the InChIKey of [5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid?
The InChIKey is FCYUJZBGBYPKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O5/c1-17-11(9(7-15-17)18(21)22)13(14)5-3-8(16-12(19)20)10(23-2)4-6-13/h7-8,10,16H,3-6H2,1-2H3,(H,19,20).
What are the key properties of [5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid?
[5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid has a molecular weight of 330.32 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid is sourced from PubChem (CID 89456986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).