1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid

C11H6F4N2O2 — CID 115111505

IUPAC1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C11H6F4N2O2/c1-17-7(3-6(16-17)11(18)19)4-2-5(12)9(14)10(15)8(4)13/h2-3H,1H3,(H,18,19)
InChIKeyPQYVTFKIBPVCIR-UHFFFAOYSA-N
MW274.17 g/mol
LogP2.34
Rot. Bonds2

About 1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid

1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid (PubChem CID 115111505) has the molecular formula C11H6F4N2O2 and a molecular weight of 274.17 g/mol. Its IUPAC name is 1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid
PubChem CID115111505
Molecular FormulaC11H6F4N2O2
Molecular Weight274.17 g/mol
Exact Mass274.04
IUPAC Name1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C11H6F4N2O2/c1-17-7(3-6(16-17)11(18)19)4-2-5(12)9(14)10(15)8(4)13/h2-3H,1H3,(H,18,19)
InChIKeyPQYVTFKIBPVCIR-UHFFFAOYSA-N
XLogP2.34
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136942334
5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117383215
5-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 62268890
5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117474692
5-(5-ethyl-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 117373137
5-(3,5-difluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117383221
5-(3-carboxy-4,5-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 117453280
5-(3-fluoro-2-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998100
5-(2-fluoro-3-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117414686
5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117425068
5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136992126
5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117498047

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid (CID 115111505) is 1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1cc(F)c(F)c(F)c1F.
What is the InChIKey of 1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is PQYVTFKIBPVCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F4N2O2/c1-17-7(3-6(16-17)11(18)19)4-2-5(12)9(14)10(15)8(4)13/h2-3H,1H3,(H,18,19).
What are the key properties of 1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid?
1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 274.17 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 115111505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).