2-[3,5-bis(difluoromethyl)-4-nitropyrazol-1-yl]acetic acid

C7H5F4N3O4 — CID 25247452

IUPAC2-[3,5-bis(difluoromethyl)-4-nitropyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)F)c([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C7H5F4N3O4/c8-6(9)3-4(14(17)18)5(7(10)11)13(12-3)1-2(15)16/h6-7H,1H2,(H,15,16)
InChIKeyIOSPMYFLEOGSNI-UHFFFAOYSA-N
MW271.13 g/mol
LogP1.75
Rot. Bonds5

About 2-[3,5-bis(difluoromethyl)-4-nitropyrazol-1-yl]acetic acid

2-[3,5-bis(difluoromethyl)-4-nitropyrazol-1-yl]acetic acid (PubChem CID 25247452) has the molecular formula C7H5F4N3O4 and a molecular weight of 271.13 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)-4-nitropyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-bis(difluoromethyl)-4-nitropyrazol-1-yl]acetic acid
PubChem CID25247452
Molecular FormulaC7H5F4N3O4
Molecular Weight271.13 g/mol
Exact Mass271.02
IUPAC Name2-[3,5-bis(difluoromethyl)-4-nitropyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)F)c([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C7H5F4N3O4/c8-6(9)3-4(14(17)18)5(7(10)11)13(12-3)1-2(15)16/h6-7H,1H2,(H,15,16)
InChIKeyIOSPMYFLEOGSNI-UHFFFAOYSA-N
XLogP1.75
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.13
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[3,5-bis(difluoromethyl)-4-nitropyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3,5-bis(difluoromethyl)-4-nitropyrazol-1-yl]acetic acid (CID 25247452) is 2-[3,5-bis(difluoromethyl)-4-nitropyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3,5-bis(difluoromethyl)-4-nitropyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3,5-bis(difluoromethyl)-4-nitropyrazol-1-yl]acetic acid is O=C(O)Cn1nc(C(F)F)c([N+](=O)[O-])c1C(F)F.
What is the InChIKey of 2-[3,5-bis(difluoromethyl)-4-nitropyrazol-1-yl]acetic acid?
The InChIKey is IOSPMYFLEOGSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F4N3O4/c8-6(9)3-4(14(17)18)5(7(10)11)13(12-3)1-2(15)16/h6-7H,1H2,(H,15,16).
What are the key properties of 2-[3,5-bis(difluoromethyl)-4-nitropyrazol-1-yl]acetic acid?
2-[3,5-bis(difluoromethyl)-4-nitropyrazol-1-yl]acetic acid has a molecular weight of 271.13 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(difluoromethyl)-4-nitropyrazol-1-yl]acetic acid is sourced from PubChem (CID 25247452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).