[3-[5-(difluoromethyl)pyrazol-1-yl]cyclobutyl] 4-(oxidoamino)benzoate

C15H14F2N3O3- — CID 176718112

IUPAC[3-[5-(difluoromethyl)pyrazol-1-yl]cyclobutyl] 4-(oxidoamino)benzoate
SMILESO=C(OC1CC(n2nccc2C(F)F)C1)c1ccc(N[O-])cc1
InChIInChI=1S/C15H14F2N3O3/c16-14(17)13-5-6-18-20(13)11-7-12(8-11)23-15(21)9-1-3-10(19-22)4-2-9/h1-6,11-12,14,19H,7-8H2/q-1
InChIKeyFRIQHDNTBVMTIP-UHFFFAOYSA-N
MW322.29 g/mol
LogP3.29
Rot. Bonds5

About [3-[5-(difluoromethyl)pyrazol-1-yl]cyclobutyl] 4-(oxidoamino)benzoate

[3-[5-(difluoromethyl)pyrazol-1-yl]cyclobutyl] 4-(oxidoamino)benzoate (PubChem CID 176718112) has the molecular formula C15H14F2N3O3- and a molecular weight of 322.29 g/mol. Its IUPAC name is [3-[5-(difluoromethyl)pyrazol-1-yl]cyclobutyl] 4-(oxidoamino)benzoate.

Molecular Properties

Compound Name[3-[5-(difluoromethyl)pyrazol-1-yl]cyclobutyl] 4-(oxidoamino)benzoate
PubChem CID176718112
Molecular FormulaC15H14F2N3O3-
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC Name[3-[5-(difluoromethyl)pyrazol-1-yl]cyclobutyl] 4-(oxidoamino)benzoate
SMILESO=C(OC1CC(n2nccc2C(F)F)C1)c1ccc(N[O-])cc1
InChIInChI=1S/C15H14F2N3O3/c16-14(17)13-5-6-18-20(13)11-7-12(8-11)23-15(21)9-1-3-10(19-22)4-2-9/h1-6,11-12,14,19H,7-8H2/q-1
InChIKeyFRIQHDNTBVMTIP-UHFFFAOYSA-N
XLogP3.29
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-[5-(difluoromethyl)pyrazol-1-yl]cyclobutyl] 4-(oxidoamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[5-(difluoromethyl)pyrazol-1-yl]cyclobutyl] 4-(oxidoamino)benzoate?
The IUPAC name of [3-[5-(difluoromethyl)pyrazol-1-yl]cyclobutyl] 4-(oxidoamino)benzoate (CID 176718112) is [3-[5-(difluoromethyl)pyrazol-1-yl]cyclobutyl] 4-(oxidoamino)benzoate.
What is the SMILES notation for [3-[5-(difluoromethyl)pyrazol-1-yl]cyclobutyl] 4-(oxidoamino)benzoate?
The canonical SMILES for [3-[5-(difluoromethyl)pyrazol-1-yl]cyclobutyl] 4-(oxidoamino)benzoate is O=C(OC1CC(n2nccc2C(F)F)C1)c1ccc(N[O-])cc1.
What is the InChIKey of [3-[5-(difluoromethyl)pyrazol-1-yl]cyclobutyl] 4-(oxidoamino)benzoate?
The InChIKey is FRIQHDNTBVMTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N3O3/c16-14(17)13-5-6-18-20(13)11-7-12(8-11)23-15(21)9-1-3-10(19-22)4-2-9/h1-6,11-12,14,19H,7-8H2/q-1.
What are the key properties of [3-[5-(difluoromethyl)pyrazol-1-yl]cyclobutyl] 4-(oxidoamino)benzoate?
[3-[5-(difluoromethyl)pyrazol-1-yl]cyclobutyl] 4-(oxidoamino)benzoate has a molecular weight of 322.29 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(difluoromethyl)pyrazol-1-yl]cyclobutyl] 4-(oxidoamino)benzoate is sourced from PubChem (CID 176718112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).