1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylic acid

C10H5F3N4O4 — CID 106750108

IUPAC1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cc(C(F)(F)F)ncc2[N+](=O)[O-])c1
InChIInChI=1S/C10H5F3N4O4/c11-10(12,13)8-1-6(7(3-14-8)17(20)21)16-4-5(2-15-16)9(18)19/h1-4H,(H,18,19)
InChIKeyVBVCYEONELPUOW-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.89
Rot. Bonds3

About 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylic acid

1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 106750108) has the molecular formula C10H5F3N4O4 and a molecular weight of 302.17 g/mol. Its IUPAC name is 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylic acid
PubChem CID106750108
Molecular FormulaC10H5F3N4O4
Molecular Weight302.17 g/mol
Exact Mass302.03
IUPAC Name1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cc(C(F)(F)F)ncc2[N+](=O)[O-])c1
InChIInChI=1S/C10H5F3N4O4/c11-10(12,13)8-1-6(7(3-14-8)17(20)21)16-4-5(2-15-16)9(18)19/h1-4H,(H,18,19)
InChIKeyVBVCYEONELPUOW-UHFFFAOYSA-N
XLogP1.89
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.89
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-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylic acid (CID 106750108) is 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cc(C(F)(F)F)ncc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylic acid?
The InChIKey is VBVCYEONELPUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N4O4/c11-10(12,13)8-1-6(7(3-14-8)17(20)21)16-4-5(2-15-16)9(18)19/h1-4H,(H,18,19).
What are the key properties of 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylic acid?
1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 302.17 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 106750108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).