1-(2-nitro-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C10H5F3N4O4 — CID 176658745

IUPAC1-(2-nitro-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccnc2[N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C10H5F3N4O4/c11-10(12,13)7-5(9(18)19)4-15-16(7)6-2-1-3-14-8(6)17(20)21/h1-4H,(H,18,19)
InChIKeyYFQWKZUSRHLGKS-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.89
Rot. Bonds3

About 1-(2-nitro-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-(2-nitro-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 176658745) has the molecular formula C10H5F3N4O4 and a molecular weight of 302.17 g/mol. Its IUPAC name is 1-(2-nitro-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-nitro-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID176658745
Molecular FormulaC10H5F3N4O4
Molecular Weight302.17 g/mol
Exact Mass302.03
IUPAC Name1-(2-nitro-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccnc2[N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C10H5F3N4O4/c11-10(12,13)7-5(9(18)19)4-15-16(7)6-2-1-3-14-8(6)17(20)21/h1-4H,(H,18,19)
InChIKeyYFQWKZUSRHLGKS-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-(2-nitro-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(2-nitro-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 176658745) is 1-(2-nitro-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-nitro-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2-nitro-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccnc2[N+](=O)[O-])c1C(F)(F)F.
What is the InChIKey of 1-(2-nitro-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is YFQWKZUSRHLGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N4O4/c11-10(12,13)7-5(9(18)19)4-15-16(7)6-2-1-3-14-8(6)17(20)21/h1-4H,(H,18,19).
What are the key properties of 1-(2-nitro-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-(2-nitro-3-pyridinyl)-5-(trifluoromethyl)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-(2-nitro-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 176658745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).