4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid

C12H8F3N3O4 — CID 58443634

IUPAC4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid
SMILESCc1cc(C(F)(F)F)n(-c2ccc(C(=O)O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H8F3N3O4/c1-6-4-10(12(13,14)15)17(16-6)8-3-2-7(11(19)20)5-9(8)18(21)22/h2-5H,1H3,(H,19,20)
InChIKeyJSOPKAVELJOGRQ-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.81
Rot. Bonds3

About 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid

4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid (PubChem CID 58443634) has the molecular formula C12H8F3N3O4 and a molecular weight of 315.21 g/mol. Its IUPAC name is 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid
PubChem CID58443634
Molecular FormulaC12H8F3N3O4
Molecular Weight315.21 g/mol
Exact Mass315.05
IUPAC Name4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid
SMILESCc1cc(C(F)(F)F)n(-c2ccc(C(=O)O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H8F3N3O4/c1-6-4-10(12(13,14)15)17(16-6)8-3-2-7(11(19)20)5-9(8)18(21)22/h2-5H,1H3,(H,19,20)
InChIKeyJSOPKAVELJOGRQ-UHFFFAOYSA-N
XLogP2.81
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.81
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 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid?
The IUPAC name of 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid (CID 58443634) is 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid?
The canonical SMILES for 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid is Cc1cc(C(F)(F)F)n(-c2ccc(C(=O)O)cc2[N+](=O)[O-])n1.
What is the InChIKey of 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid?
The InChIKey is JSOPKAVELJOGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O4/c1-6-4-10(12(13,14)15)17(16-6)8-3-2-7(11(19)20)5-9(8)18(21)22/h2-5H,1H3,(H,19,20).
What are the key properties of 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid?
4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid has a molecular weight of 315.21 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid is sourced from PubChem (CID 58443634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).