1-(difluoromethyl)-3-nitro-N-(oxetan-3-yl)pyrazole-5-carboxamide

C8H8F2N4O4 — CID 121374861

IUPAC1-(difluoromethyl)-3-nitro-N-(oxetan-3-yl)pyrazole-5-carboxamide
SMILESO=C(NC1COC1)c1cc([N+](=O)[O-])nn1C(F)F
InChIInChI=1S/C8H8F2N4O4/c9-8(10)13-5(1-6(12-13)14(16)17)7(15)11-4-2-18-3-4/h1,4,8H,2-3H2,(H,11,15)
InChIKeyAWCVRMXEGLNERL-UHFFFAOYSA-N
MW262.17 g/mol
LogP0.31
Rot. Bonds4

About 1-(difluoromethyl)-3-nitro-N-(oxetan-3-yl)pyrazole-5-carboxamide

1-(difluoromethyl)-3-nitro-N-(oxetan-3-yl)pyrazole-5-carboxamide (PubChem CID 121374861) has the molecular formula C8H8F2N4O4 and a molecular weight of 262.17 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-nitro-N-(oxetan-3-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(difluoromethyl)-3-nitro-N-(oxetan-3-yl)pyrazole-5-carboxamide
PubChem CID121374861
Molecular FormulaC8H8F2N4O4
Molecular Weight262.17 g/mol
Exact Mass262.05
IUPAC Name1-(difluoromethyl)-3-nitro-N-(oxetan-3-yl)pyrazole-5-carboxamide
SMILESO=C(NC1COC1)c1cc([N+](=O)[O-])nn1C(F)F
InChIInChI=1S/C8H8F2N4O4/c9-8(10)13-5(1-6(12-13)14(16)17)7(15)11-4-2-18-3-4/h1,4,8H,2-3H2,(H,11,15)
InChIKeyAWCVRMXEGLNERL-UHFFFAOYSA-N
XLogP0.31
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 50.31
H-Bond Donors ≤ 51
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 1-(difluoromethyl)-3-nitro-N-(oxetan-3-yl)pyrazole-5-carboxamide?
The IUPAC name of 1-(difluoromethyl)-3-nitro-N-(oxetan-3-yl)pyrazole-5-carboxamide (CID 121374861) is 1-(difluoromethyl)-3-nitro-N-(oxetan-3-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(difluoromethyl)-3-nitro-N-(oxetan-3-yl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(difluoromethyl)-3-nitro-N-(oxetan-3-yl)pyrazole-5-carboxamide is O=C(NC1COC1)c1cc([N+](=O)[O-])nn1C(F)F.
What is the InChIKey of 1-(difluoromethyl)-3-nitro-N-(oxetan-3-yl)pyrazole-5-carboxamide?
The InChIKey is AWCVRMXEGLNERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N4O4/c9-8(10)13-5(1-6(12-13)14(16)17)7(15)11-4-2-18-3-4/h1,4,8H,2-3H2,(H,11,15).
What are the key properties of 1-(difluoromethyl)-3-nitro-N-(oxetan-3-yl)pyrazole-5-carboxamide?
1-(difluoromethyl)-3-nitro-N-(oxetan-3-yl)pyrazole-5-carboxamide has a molecular weight of 262.17 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-nitro-N-(oxetan-3-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 121374861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).