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

C11H15FN6O3 — CID 86680022

IUPAC2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol
SMILESCn1ncc([N+](=O)[O-])c1C1(F)CCC(O)C(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
InChIKeyCBLCLVRYIPORSJ-UHFFFAOYSA-N
MW298.28 g/mol
LogP2.11
Rot. Bonds3

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

2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol (PubChem CID 86680022) has the molecular formula C11H15FN6O3 and a molecular weight of 298.28 g/mol. Its IUPAC name is 2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol.

Molecular Properties

Compound Name2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol
PubChem CID86680022
Molecular FormulaC11H15FN6O3
Molecular Weight298.28 g/mol
Exact Mass298.12
IUPAC Name2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol
SMILESCn1ncc([N+](=O)[O-])c1C1(F)CCC(O)C(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
InChIKeyCBLCLVRYIPORSJ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol?
The IUPAC name of 2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol (CID 86680022) is 2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol.
What is the SMILES notation for 2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol?
The canonical SMILES for 2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol is Cn1ncc([N+](=O)[O-])c1C1(F)CCC(O)C(N=[N+]=[N-])CC1.
What is the InChIKey of 2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol?
The InChIKey is CBLCLVRYIPORSJ-UHFFFAOYSA-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.
What are the key properties of 2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol?
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 2-azido-5-fluoro-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptan-1-ol is sourced from PubChem (CID 86680022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).