1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid

C12H13F5N2O2 — CID 166528625

IUPAC1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCCc1nn(CC2CC(F)(F)C2)c(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C12H13F5N2O2/c1-2-7-8(12(15,16)17)9(10(20)21)19(18-7)5-6-3-11(13,14)4-6/h6H,2-5H2,1H3,(H,20,21)
InChIKeyURSHJYVWBKSXTL-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.21
Rot. Bonds4

About 1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid

1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 166528625) has the molecular formula C12H13F5N2O2 and a molecular weight of 312.24 g/mol. Its IUPAC name is 1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID166528625
Molecular FormulaC12H13F5N2O2
Molecular Weight312.24 g/mol
Exact Mass312.09
IUPAC Name1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCCc1nn(CC2CC(F)(F)C2)c(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C12H13F5N2O2/c1-2-7-8(12(15,16)17)9(10(20)21)19(18-7)5-6-3-11(13,14)4-6/h6H,2-5H2,1H3,(H,20,21)
InChIKeyURSHJYVWBKSXTL-UHFFFAOYSA-N
XLogP3.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 166528625) is 1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid is CCc1nn(CC2CC(F)(F)C2)c(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is URSHJYVWBKSXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5N2O2/c1-2-7-8(12(15,16)17)9(10(20)21)19(18-7)5-6-3-11(13,14)4-6/h6H,2-5H2,1H3,(H,20,21).
What are the key properties of 1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 312.24 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 166528625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).