2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol

C11H17FN4O3 — CID 86680038

IUPAC2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol
SMILESCn1ncc([N+](=O)[O-])c1C1(F)CCC(N)C(O)CC1
InChIInChI=1S/C11H17FN4O3/c1-15-10(8(6-14-15)16(18)19)11(12)4-2-7(13)9(17)3-5-11/h6-7,9,17H,2-5,13H2,1H3
InChIKeyXBHICOYFMFDOAL-UHFFFAOYSA-N
MW272.28 g/mol
LogP0.76
Rot. Bonds2

About 2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol

2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol (PubChem CID 86680038) has the molecular formula C11H17FN4O3 and a molecular weight of 272.28 g/mol. Its IUPAC name is 2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol.

Molecular Properties

Compound Name2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol
PubChem CID86680038
Molecular FormulaC11H17FN4O3
Molecular Weight272.28 g/mol
Exact Mass272.13
IUPAC Name2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol
SMILESCn1ncc([N+](=O)[O-])c1C1(F)CCC(N)C(O)CC1
InChIInChI=1S/C11H17FN4O3/c1-15-10(8(6-14-15)16(18)19)11(12)4-2-7(13)9(17)3-5-11/h6-7,9,17H,2-5,13H2,1H3
InChIKeyXBHICOYFMFDOAL-UHFFFAOYSA-N
XLogP0.76
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 50.76
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol?
The IUPAC name of 2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol (CID 86680038) is 2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol.
What is the SMILES notation for 2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol?
The canonical SMILES for 2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol is Cn1ncc([N+](=O)[O-])c1C1(F)CCC(N)C(O)CC1.
What is the InChIKey of 2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol?
The InChIKey is XBHICOYFMFDOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN4O3/c1-15-10(8(6-14-15)16(18)19)11(12)4-2-7(13)9(17)3-5-11/h6-7,9,17H,2-5,13H2,1H3.
What are the key properties of 2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol?
2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol has a molecular weight of 272.28 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol is sourced from PubChem (CID 86680038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).