3-cyclopropyl-4-(trifluoromethyl)-1-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]pyrazole-5-carboxylic acid

C15H14F6N2O2 — CID 171772256

IUPAC3-cyclopropyl-4-(trifluoromethyl)-1-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]pyrazole-5-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)c(C2CC2)nn1CC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C15H14F6N2O2/c16-14(17,18)8-9(7-1-2-7)22-23(10(8)11(24)25)6-12-3-13(4-12,5-12)15(19,20)21/h7H,1-6H2,(H,24,25)
InChIKeyBTRJJQKIBCJGPI-UHFFFAOYSA-N
MW368.28 g/mol
LogP4.21
Rot. Bonds4

About 3-cyclopropyl-4-(trifluoromethyl)-1-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]pyrazole-5-carboxylic acid

3-cyclopropyl-4-(trifluoromethyl)-1-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]pyrazole-5-carboxylic acid (PubChem CID 171772256) has the molecular formula C15H14F6N2O2 and a molecular weight of 368.28 g/mol. Its IUPAC name is 3-cyclopropyl-4-(trifluoromethyl)-1-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-cyclopropyl-4-(trifluoromethyl)-1-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]pyrazole-5-carboxylic acid
PubChem CID171772256
Molecular FormulaC15H14F6N2O2
Molecular Weight368.28 g/mol
Exact Mass368.10
IUPAC Name3-cyclopropyl-4-(trifluoromethyl)-1-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]pyrazole-5-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)c(C2CC2)nn1CC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C15H14F6N2O2/c16-14(17,18)8-9(7-1-2-7)22-23(10(8)11(24)25)6-12-3-13(4-12,5-12)15(19,20)21/h7H,1-6H2,(H,24,25)
InChIKeyBTRJJQKIBCJGPI-UHFFFAOYSA-N
XLogP4.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-(trifluoromethyl)-1-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-cyclopropyl-4-(trifluoromethyl)-1-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]pyrazole-5-carboxylic acid (CID 171772256) is 3-cyclopropyl-4-(trifluoromethyl)-1-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-cyclopropyl-4-(trifluoromethyl)-1-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-cyclopropyl-4-(trifluoromethyl)-1-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]pyrazole-5-carboxylic acid is O=C(O)c1c(C(F)(F)F)c(C2CC2)nn1CC12CC(C(F)(F)F)(C1)C2.
What is the InChIKey of 3-cyclopropyl-4-(trifluoromethyl)-1-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]pyrazole-5-carboxylic acid?
The InChIKey is BTRJJQKIBCJGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6N2O2/c16-14(17,18)8-9(7-1-2-7)22-23(10(8)11(24)25)6-12-3-13(4-12,5-12)15(19,20)21/h7H,1-6H2,(H,24,25).
What are the key properties of 3-cyclopropyl-4-(trifluoromethyl)-1-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]pyrazole-5-carboxylic acid?
3-cyclopropyl-4-(trifluoromethyl)-1-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]pyrazole-5-carboxylic acid has a molecular weight of 368.28 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(trifluoromethyl)-1-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 171772256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).