1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid

C13H9Cl2F3N2O2 — CID 2741094

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(C)c1C(=O)O
InChIInChI=1S/C13H9Cl2F3N2O2/c1-5-10(12(21)22)6(2)20(19-5)11-8(14)3-7(4-9(11)15)13(16,17)18/h3-4H,1-2H3,(H,21,22)
InChIKeyNWNAFCPICLYAPT-UHFFFAOYSA-N
MW353.13 g/mol
LogP4.51
Rot. Bonds2

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid (PubChem CID 2741094) has the molecular formula C13H9Cl2F3N2O2 and a molecular weight of 353.13 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
PubChem CID2741094
Molecular FormulaC13H9Cl2F3N2O2
Molecular Weight353.13 g/mol
Exact Mass352.00
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(C)c1C(=O)O
InChIInChI=1S/C13H9Cl2F3N2O2/c1-5-10(12(21)22)6(2)20(19-5)11-8(14)3-7(4-9(11)15)13(16,17)18/h3-4H,1-2H3,(H,21,22)
InChIKeyNWNAFCPICLYAPT-UHFFFAOYSA-N
XLogP4.51
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.13
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-1-((2-chlorophenyl)methyl)-3-methyl-1H-pyrazole-4-carboxylic acid
CID 2400451
5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid
CID 2113246
5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 839949
5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid
CID 2113290
1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 8077410
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid
CID 16227413
1-(2,6-Dichlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 140171982
1-((2,6-dichlorophenyl)methyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 2106889
5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazole-4-carboxylic acid
CID 2474321
3-methyl-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 11821669
1-(2,5-dichlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 2766299
1-(2,4-dichlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 2766310

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid (CID 2741094) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid is Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(C)c1C(=O)O.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The InChIKey is NWNAFCPICLYAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N2O2/c1-5-10(12(21)22)6(2)20(19-5)11-8(14)3-7(4-9(11)15)13(16,17)18/h3-4H,1-2H3,(H,21,22).
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid has a molecular weight of 353.13 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 2741094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).