4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylic acid

C11H15F2N5O5 — CID 89456881

IUPAC4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCN(c2c([N+](=O)[O-])cnn2CC(F)F)CC(O)C1
InChIInChI=1S/C11H15F2N5O5/c12-9(13)6-17-10(8(3-14-17)18(22)23)15-1-2-16(11(20)21)5-7(19)4-15/h3,7,9,19H,1-2,4-6H2,(H,20,21)
InChIKeySNBLVGKXEKDZSA-UHFFFAOYSA-N
MW335.27 g/mol
LogP0.22
Rot. Bonds4

About 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylic acid

4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylic acid (PubChem CID 89456881) has the molecular formula C11H15F2N5O5 and a molecular weight of 335.27 g/mol. Its IUPAC name is 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylic acid
PubChem CID89456881
Molecular FormulaC11H15F2N5O5
Molecular Weight335.27 g/mol
Exact Mass335.10
IUPAC Name4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCN(c2c([N+](=O)[O-])cnn2CC(F)F)CC(O)C1
InChIInChI=1S/C11H15F2N5O5/c12-9(13)6-17-10(8(3-14-17)18(22)23)15-1-2-16(11(20)21)5-7(19)4-15/h3,7,9,19H,1-2,4-6H2,(H,20,21)
InChIKeySNBLVGKXEKDZSA-UHFFFAOYSA-N
XLogP0.22
TPSA124.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylic acid (CID 89456881) is 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylic acid is O=C(O)N1CCN(c2c([N+](=O)[O-])cnn2CC(F)F)CC(O)C1.
What is the InChIKey of 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylic acid?
The InChIKey is SNBLVGKXEKDZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N5O5/c12-9(13)6-17-10(8(3-14-17)18(22)23)15-1-2-16(11(20)21)5-7(19)4-15/h3,7,9,19H,1-2,4-6H2,(H,20,21).
What are the key properties of 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylic acid?
4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylic acid has a molecular weight of 335.27 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 89456881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).