1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid

C10H5F3N2O2 — CID 62812162

IUPAC1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C10H5F3N2O2/c11-6-3-5(4-7(12)9(6)13)15-2-1-8(14-15)10(16)17/h1-4H,(H,16,17)
InChIKeyDAQZQDJZFNXVTO-UHFFFAOYSA-N
MW242.16 g/mol
LogP1.99
Rot. Bonds2

About 1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid

1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid (PubChem CID 62812162) has the molecular formula C10H5F3N2O2 and a molecular weight of 242.16 g/mol. Its IUPAC name is 1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid
PubChem CID62812162
Molecular FormulaC10H5F3N2O2
Molecular Weight242.16 g/mol
Exact Mass242.03
IUPAC Name1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C10H5F3N2O2/c11-6-3-5(4-7(12)9(6)13)15-2-1-8(14-15)10(16)17/h1-4H,(H,16,17)
InChIKeyDAQZQDJZFNXVTO-UHFFFAOYSA-N
XLogP1.99
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 144880427
1-(2,5-difluorophenyl)pyrazole-3-carboxylic acid
CID 43363474
ethane;1-phenylpyrazole-3-carboxylic acid
CID 177006873
1-(4-formylphenyl)pyrazole-3-carboxylic acid
CID 165460673
1-(3-iodophenyl)pyrazole-3-carboxylic acid
CID 28977651
1-(5-chloro-3-pyridinyl)pyrazole-3-carboxylic acid
CID 164644778
1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 55181812
3-(trifluoromethyl)-1-(3,4,5-trifluorophenyl)pyrazole
CID 79194874
1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 28974076
1-(3,5-difluoro-2-nitrophenyl)pyrazole-3-carboxylic acid
CID 115509879
1-(2-fluoro-4-isocyanatophenyl)pyrazole-3-carboxylic acid
CID 169355086
1-(3,4-difluorophenyl)-4-oxopyridazine-3-carboxylic acid
CID 51042763

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid (CID 62812162) is 1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid is O=C(O)c1ccn(-c2cc(F)c(F)c(F)c2)n1.
What is the InChIKey of 1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is DAQZQDJZFNXVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O2/c11-6-3-5(4-7(12)9(6)13)15-2-1-8(14-15)10(16)17/h1-4H,(H,16,17).
What are the key properties of 1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid?
1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 242.16 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 62812162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).