5-[3-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole

C10H7F2N3O3 — CID 61394826

IUPAC5-[3-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole
SMILESO=[N+]([O-])c1cn[nH]c1-c1cccc(OC(F)F)c1
InChIInChI=1S/C10H7F2N3O3/c11-10(12)18-7-3-1-2-6(4-7)9-8(15(16)17)5-13-14-9/h1-5,10H,(H,13,14)
InChIKeyGRCXCLDYZYAQIT-UHFFFAOYSA-N
MW255.18 g/mol
LogP2.59
Rot. Bonds4

About 5-[3-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole

5-[3-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole (PubChem CID 61394826) has the molecular formula C10H7F2N3O3 and a molecular weight of 255.18 g/mol. Its IUPAC name is 5-[3-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name5-[3-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole
PubChem CID61394826
Molecular FormulaC10H7F2N3O3
Molecular Weight255.18 g/mol
Exact Mass255.05
IUPAC Name5-[3-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole
SMILESO=[N+]([O-])c1cn[nH]c1-c1cccc(OC(F)F)c1
InChIInChI=1S/C10H7F2N3O3/c11-10(12)18-7-3-1-2-6(4-7)9-8(15(16)17)5-13-14-9/h1-5,10H,(H,13,14)
InChIKeyGRCXCLDYZYAQIT-UHFFFAOYSA-N
XLogP2.59
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole?
The IUPAC name of 5-[3-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole (CID 61394826) is 5-[3-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole.
What is the SMILES notation for 5-[3-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole?
The canonical SMILES for 5-[3-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole is O=[N+]([O-])c1cn[nH]c1-c1cccc(OC(F)F)c1.
What is the InChIKey of 5-[3-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole?
The InChIKey is GRCXCLDYZYAQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N3O3/c11-10(12)18-7-3-1-2-6(4-7)9-8(15(16)17)5-13-14-9/h1-5,10H,(H,13,14).
What are the key properties of 5-[3-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole?
5-[3-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole has a molecular weight of 255.18 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole is sourced from PubChem (CID 61394826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).