3-(3,3-difluoro-2-bicyclo[3.2.0]heptanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid

C18H19F7N2O2 — CID 174344232

IUPAC3-(3,3-difluoro-2-bicyclo[3.2.0]heptanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCC1(Cn2nc(C3C4CCC4CC3(F)F)c(C(F)(F)F)c2C(=O)O)CC(F)(F)C1
InChIInChI=1S/C18H19F7N2O2/c1-15(5-16(19,20)6-15)7-27-13(14(28)29)11(18(23,24)25)12(26-27)10-9-3-2-8(9)4-17(10,21)22/h8-10H,2-7H2,1H3,(H,28,29)
InChIKeyBOOJEMCSLOQCTC-UHFFFAOYSA-N
MW428.35 g/mol
LogP5.18
Rot. Bonds4

About 3-(3,3-difluoro-2-bicyclo[3.2.0]heptanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid

3-(3,3-difluoro-2-bicyclo[3.2.0]heptanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 174344232) has the molecular formula C18H19F7N2O2 and a molecular weight of 428.35 g/mol. Its IUPAC name is 3-(3,3-difluoro-2-bicyclo[3.2.0]heptanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3,3-difluoro-2-bicyclo[3.2.0]heptanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID174344232
Molecular FormulaC18H19F7N2O2
Molecular Weight428.35 g/mol
Exact Mass428.13
IUPAC Name3-(3,3-difluoro-2-bicyclo[3.2.0]heptanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCC1(Cn2nc(C3C4CCC4CC3(F)F)c(C(F)(F)F)c2C(=O)O)CC(F)(F)C1
InChIInChI=1S/C18H19F7N2O2/c1-15(5-16(19,20)6-15)7-27-13(14(28)29)11(18(23,24)25)12(26-27)10-9-3-2-8(9)4-17(10,21)22/h8-10H,2-7H2,1H3,(H,28,29)
InChIKeyBOOJEMCSLOQCTC-UHFFFAOYSA-N
XLogP5.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.35
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3,3-difluoro-2-bicyclo[3.2.0]heptanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoro-2-bicyclo[3.2.0]heptanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3,3-difluoro-2-bicyclo[3.2.0]heptanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 174344232) is 3-(3,3-difluoro-2-bicyclo[3.2.0]heptanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3,3-difluoro-2-bicyclo[3.2.0]heptanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3,3-difluoro-2-bicyclo[3.2.0]heptanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid is CC1(Cn2nc(C3C4CCC4CC3(F)F)c(C(F)(F)F)c2C(=O)O)CC(F)(F)C1.
What is the InChIKey of 3-(3,3-difluoro-2-bicyclo[3.2.0]heptanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is BOOJEMCSLOQCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F7N2O2/c1-15(5-16(19,20)6-15)7-27-13(14(28)29)11(18(23,24)25)12(26-27)10-9-3-2-8(9)4-17(10,21)22/h8-10H,2-7H2,1H3,(H,28,29).
What are the key properties of 3-(3,3-difluoro-2-bicyclo[3.2.0]heptanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
3-(3,3-difluoro-2-bicyclo[3.2.0]heptanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 428.35 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoro-2-bicyclo[3.2.0]heptanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 174344232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).