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

C12H17FN4O5 — CID 89456807

IUPAC[5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid
SMILESCn1ncc([N+](=O)[O-])c1C1(F)CCC(O)C(NC(=O)O)CC1
InChIInChI=1S/C12H17FN4O5/c1-16-10(8(6-14-16)17(21)22)12(13)4-2-7(15-11(19)20)9(18)3-5-12/h6-7,9,15,18H,2-5H2,1H3,(H,19,20)
InChIKeyXFKUIOOTRJBCOQ-UHFFFAOYSA-N
MW316.29 g/mol
LogP1.06
Rot. Bonds3

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

[5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid (PubChem CID 89456807) has the molecular formula C12H17FN4O5 and a molecular weight of 316.29 g/mol. Its IUPAC name is [5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid.

Molecular Properties

Compound Name[5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid
PubChem CID89456807
Molecular FormulaC12H17FN4O5
Molecular Weight316.29 g/mol
Exact Mass316.12
IUPAC Name[5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid
SMILESCn1ncc([N+](=O)[O-])c1C1(F)CCC(O)C(NC(=O)O)CC1
InChIInChI=1S/C12H17FN4O5/c1-16-10(8(6-14-16)17(21)22)12(13)4-2-7(15-11(19)20)9(18)3-5-12/h6-7,9,15,18H,2-5H2,1H3,(H,19,20)
InChIKeyXFKUIOOTRJBCOQ-UHFFFAOYSA-N
XLogP1.06
TPSA130.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 51.06
H-Bond Donors ≤ 53
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 [5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid?
The IUPAC name of [5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid (CID 89456807) is [5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid.
What is the SMILES notation for [5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid?
The canonical SMILES for [5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid is Cn1ncc([N+](=O)[O-])c1C1(F)CCC(O)C(NC(=O)O)CC1.
What is the InChIKey of [5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid?
The InChIKey is XFKUIOOTRJBCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O5/c1-16-10(8(6-14-16)17(21)22)12(13)4-2-7(15-11(19)20)9(18)3-5-12/h6-7,9,15,18H,2-5H2,1H3,(H,19,20).
What are the key properties of [5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid?
[5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid has a molecular weight of 316.29 g/mol, XLogP of 1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid is sourced from PubChem (CID 89456807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).