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

C11H15FN6O3 — CID 89457940

IUPACtrans-(1R,2R)-2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol
SMILESCn1ncc([N+](=O)[O-])c1C1(F)CC[C@@H](O)[C@H](N=[N+]=[N-])CC1
InChIInChI=1S/C11H15FN6O3/c1-17-10(8(6-14-17)18(20)21)11(12)4-2-7(15-16-13)9(19)3-5-11/h6-7,9,19H,2-5H2,1H3/t7-,9-,11?/m1/s1
InChIKeyCBLCLVRYIPORSJ-ZGZNTOLTSA-N
MW298.28 g/mol
LogP2.11
Rot. Bonds3

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

trans-(1R,2R)-2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol (PubChem CID 89457940) has the molecular formula C11H15FN6O3 and a molecular weight of 298.28 g/mol. Its IUPAC name is trans-(1R,2R)-2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol
PubChem CID89457940
Molecular FormulaC11H15FN6O3
Molecular Weight298.28 g/mol
Exact Mass298.12
IUPAC Nametrans-(1R,2R)-2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol
SMILESCn1ncc([N+](=O)[O-])c1C1(F)CC[C@@H](O)[C@H](N=[N+]=[N-])CC1
InChIInChI=1S/C11H15FN6O3/c1-17-10(8(6-14-17)18(20)21)11(12)4-2-7(15-16-13)9(19)3-5-11/h6-7,9,19H,2-5H2,1H3/t7-,9-,11?/m1/s1
InChIKeyCBLCLVRYIPORSJ-ZGZNTOLTSA-N
XLogP2.11
TPSA129.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-azido-5-fluoro-5-(1-methyl-4-nitro-1H-pyrazol-5-yl)cycloheptanol
CID 86680022
5-(4-fluoro-8-oxabicyclo[5.1.0]octan-4-yl)-1-methyl-4-nitro-1H-pyrazole
CID 86680023
2-Amino-5-fluoro-5-(2-methyl-4-nitro-pyrazol-3-yl)cycloheptanol
CID 86680038
tert-butyl N-(5-fluoro-2-hydroxy-5-(2-methyl-4-nitro-pyrazol-3-yl)cycloheptyl)carbamate
CID 86713008
2,2,2-trifluoro-N-(5-fluoro-2-hydroxy-5-(2-methyl-4-nitro-pyrazol-3-yl)cycloheptyl)acetamide
CID 86713800
2-azido-5-fluoro-5-(4-nitro-1H-pyrazol-5-yl)cycloheptan-1-ol
CID 89456741
[5-Fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid
CID 89456807
[5-Fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid
CID 89456986
tert-butyl N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate
CID 89458024
2,2,2-trifluoro-N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(2-methyl-4-nitropyrazol-3-yl)cycloheptyl]acetamide
CID 89484195
tert-butyl N-[(1R,2R)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate
CID 90085162
trans-(1R,2R)-2-amino-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol
CID 134387608

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol?
The IUPAC name of trans-(1R,2R)-2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol (CID 89457940) is trans-(1R,2R)-2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol is Cn1ncc([N+](=O)[O-])c1C1(F)CC[C@@H](O)[C@H](N=[N+]=[N-])CC1.
What is the InChIKey of trans-(1R,2R)-2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol?
The InChIKey is CBLCLVRYIPORSJ-ZGZNTOLTSA-N. The full InChI is InChI=1S/C11H15FN6O3/c1-17-10(8(6-14-17)18(20)21)11(12)4-2-7(15-16-13)9(19)3-5-11/h6-7,9,19H,2-5H2,1H3/t7-,9-,11?/m1/s1.
What are the key properties of trans-(1R,2R)-2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol?
trans-(1R,2R)-2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol has a molecular weight of 298.28 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol is sourced from PubChem (CID 89457940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).