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

C11H17FN4O3 — CID 134387608

IUPACtrans-(1R,2R)-2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol
SMILESCn1ncc([N+](=O)[O-])c1C1(F)CC[C@@H](N)[C@H](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/t7-,9-,11?/m1/s1
InChIKeyXBHICOYFMFDOAL-ZGZNTOLTSA-N
MW272.28 g/mol
LogP0.76
Rot. Bonds2

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

trans-(1R,2R)-2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol (PubChem CID 134387608) has the molecular formula C11H17FN4O3 and a molecular weight of 272.28 g/mol. Its IUPAC name is trans-(1R,2R)-2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol
PubChem CID134387608
Molecular FormulaC11H17FN4O3
Molecular Weight272.28 g/mol
Exact Mass272.13
IUPAC Nametrans-(1R,2R)-2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol
SMILESCn1ncc([N+](=O)[O-])c1C1(F)CC[C@@H](N)[C@H](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/t7-,9-,11?/m1/s1
InChIKeyXBHICOYFMFDOAL-ZGZNTOLTSA-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 trans-(1R,2R)-2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol?
The IUPAC name of trans-(1R,2R)-2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol (CID 134387608) is trans-(1R,2R)-2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol is Cn1ncc([N+](=O)[O-])c1C1(F)CC[C@@H](N)[C@H](O)CC1.
What is the InChIKey of trans-(1R,2R)-2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol?
The InChIKey is XBHICOYFMFDOAL-ZGZNTOLTSA-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/t7-,9-,11?/m1/s1.
What are the key properties of trans-(1R,2R)-2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol?
trans-(1R,2R)-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 trans-(1R,2R)-2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol is sourced from PubChem (CID 134387608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).