3-(3-chloro-2,4,6-trifluorophenyl)-1H-pyrazole-5-carboxylic acid

C10H4ClF3N2O2 — CID 117443210

IUPAC3-(3-chloro-2,4,6-trifluorophenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2c(F)cc(F)c(Cl)c2F)n[nH]1
InChIInChI=1S/C10H4ClF3N2O2/c11-8-4(13)1-3(12)7(9(8)14)5-2-6(10(17)18)16-15-5/h1-2H,(H,15,16)(H,17,18)
InChIKeyKQVMDAHZMCFHAQ-UHFFFAOYSA-N
MW276.60 g/mol
LogP2.85
Rot. Bonds2

About 3-(3-chloro-2,4,6-trifluorophenyl)-1H-pyrazole-5-carboxylic acid

3-(3-chloro-2,4,6-trifluorophenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117443210) has the molecular formula C10H4ClF3N2O2 and a molecular weight of 276.60 g/mol. Its IUPAC name is 3-(3-chloro-2,4,6-trifluorophenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-2,4,6-trifluorophenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117443210
Molecular FormulaC10H4ClF3N2O2
Molecular Weight276.60 g/mol
Exact Mass275.99
IUPAC Name3-(3-chloro-2,4,6-trifluorophenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2c(F)cc(F)c(Cl)c2F)n[nH]1
InChIInChI=1S/C10H4ClF3N2O2/c11-8-4(13)1-3(12)7(9(8)14)5-2-6(10(17)18)16-15-5/h1-2H,(H,15,16)(H,17,18)
InChIKeyKQVMDAHZMCFHAQ-UHFFFAOYSA-N
XLogP2.85
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.60
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-2,6-difluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117400123
3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117439401
3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136932431
3-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136995060
3-(2,6-difluoro-3-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117419269
3-(3-chloro-6-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117429469
3-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117458093
3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136992111
3-(3-bromo-2-fluoro-6-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136966405
3-(2,3-difluoro-5,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117457469
3-(4-bromo-2,3,5-trifluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 115111378
3-(2-chloro-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592198

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,4,6-trifluorophenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-chloro-2,4,6-trifluorophenyl)-1H-pyrazole-5-carboxylic acid (CID 117443210) is 3-(3-chloro-2,4,6-trifluorophenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-2,4,6-trifluorophenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-chloro-2,4,6-trifluorophenyl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2c(F)cc(F)c(Cl)c2F)n[nH]1.
What is the InChIKey of 3-(3-chloro-2,4,6-trifluorophenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is KQVMDAHZMCFHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF3N2O2/c11-8-4(13)1-3(12)7(9(8)14)5-2-6(10(17)18)16-15-5/h1-2H,(H,15,16)(H,17,18).
What are the key properties of 3-(3-chloro-2,4,6-trifluorophenyl)-1H-pyrazole-5-carboxylic acid?
3-(3-chloro-2,4,6-trifluorophenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 276.60 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2,4,6-trifluorophenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117443210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).