1-phenyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid;1-phenyl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid

C26H20F8N4O4 — CID 159230441

IUPAC1-phenyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid;1-phenyl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid
SMILESCC(F)(c1c(C(=O)O)cnn1-c1ccccc1)C(F)(F)F.CC(F)(c1nn(-c2ccccc2)cc1C(=O)O)C(F)(F)F
InChIInChI=1S/2C13H10F4N2O2/c1-12(14,13(15,16)17)10-9(11(20)21)7-19(18-10)8-5-3-2-4-6-8;1-12(14,13(15,16)17)10-9(11(20)21)7-18-19(10)8-5-3-2-4-6-8/h2*2-7H,1H3,(H,20,21)
InChIKeyKSVGAACBGXZJMN-UHFFFAOYSA-N
MW604.45 g/mol
LogP6.64
Rot. Bonds6

About 1-phenyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid;1-phenyl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid

1-phenyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid;1-phenyl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid (PubChem CID 159230441) has the molecular formula C26H20F8N4O4 and a molecular weight of 604.45 g/mol. Its IUPAC name is 1-phenyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid;1-phenyl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-phenyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid;1-phenyl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid
PubChem CID159230441
Molecular FormulaC26H20F8N4O4
Molecular Weight604.45 g/mol
Exact Mass604.14
IUPAC Name1-phenyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid;1-phenyl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid
SMILESCC(F)(c1c(C(=O)O)cnn1-c1ccccc1)C(F)(F)F.CC(F)(c1nn(-c2ccccc2)cc1C(=O)O)C(F)(F)F
InChIInChI=1S/2C13H10F4N2O2/c1-12(14,13(15,16)17)10-9(11(20)21)7-19(18-10)8-5-3-2-4-6-8;1-12(14,13(15,16)17)10-9(11(20)21)7-18-19(10)8-5-3-2-4-6-8/h2*2-7H,1H3,(H,20,21)
InChIKeyKSVGAACBGXZJMN-UHFFFAOYSA-N
XLogP6.64
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.45
LogP ≤ 56.64
H-Bond Donors ≤ 52
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-(4-methylphenyl)-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 2513400
1,3-diphenyl-1H-pyrazole-4-carboxylic acid
CID 847409
3-(4-Methylphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 882303
1-benzyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 28557165
1-[3-[3-(Dimethylcarbamoyl)phenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 168275493
1-phenyl-5-pyridin-4-yl-1H-pyrazole-4-carboxylic acid
CID 20855127
3-(4-Fluorophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 740218
1-Phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 14968245

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid;1-phenyl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-phenyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid;1-phenyl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid (CID 159230441) is 1-phenyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid;1-phenyl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-phenyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid;1-phenyl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-phenyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid;1-phenyl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid is CC(F)(c1c(C(=O)O)cnn1-c1ccccc1)C(F)(F)F.CC(F)(c1nn(-c2ccccc2)cc1C(=O)O)C(F)(F)F.
What is the InChIKey of 1-phenyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid;1-phenyl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid?
The InChIKey is KSVGAACBGXZJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H10F4N2O2/c1-12(14,13(15,16)17)10-9(11(20)21)7-19(18-10)8-5-3-2-4-6-8;1-12(14,13(15,16)17)10-9(11(20)21)7-18-19(10)8-5-3-2-4-6-8/h2*2-7H,1H3,(H,20,21).
What are the key properties of 1-phenyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid;1-phenyl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid?
1-phenyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid;1-phenyl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid has a molecular weight of 604.45 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid;1-phenyl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 159230441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).