1-benzyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

C12H9F3N2O2 — CID 28557165

IUPAC1-benzyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESC1=CC=C(C=C1)CN2C(=C(C=N2)C(=O)O)C(F)(F)F
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)10-9(11(18)19)6-16-17(10)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19)
InChIKeyFKLQICCMYXQQPQ-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.30
Rot. Bonds3

About 1-benzyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

1-benzyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 28557165) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 1-benzyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
PubChem CID28557165
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name1-benzyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESC1=CC=C(C=C1)CN2C(=C(C=N2)C(=O)O)C(F)(F)F
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)10-9(11(18)19)6-16-17(10)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19)
InChIKeyFKLQICCMYXQQPQ-UHFFFAOYSA-N
XLogP2.30
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity329

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 688699
5-Methyl-1-phenylpyrazole-4-carboxylic acid
CID 145221
1-phenyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid
CID 976454
1,5-diphenyl-1H-pyrazole-4-carboxylic acid
CID 3801066
1-benzyl-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 2566102
1-Benzyl-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 2826762
1-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid
CID 3159617
1-Methyl-5-phenyl-1H-pyrazole-4-carboxylic acid
CID 2795474
5-Cyclopropyl-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 22267908
1-Benzyl-1H-pyrazole-4-carboxylic acid
CID 6483876
1-benzyl-5-chloro-3-methyl-1H-pyrazole-4-carboxylic acid
CID 2393574
1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid
CID 542800

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 1-benzyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (CID 28557165) is 1-benzyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 1-benzyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid is C1=CC=C(C=C1)CN2C(=C(C=N2)C(=O)O)C(F)(F)F.
What is the InChIKey of 1-benzyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is FKLQICCMYXQQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-12(14,15)10-9(11(18)19)6-16-17(10)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19).
What are the key properties of 1-benzyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid?
1-benzyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 270.21 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 28557165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).