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

C11H13F5N2 — CID 175828622

IUPAC1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole
SMILESCCc1nn(CC2CC(F)(F)C2)cc1C(F)(F)F
InChIInChI=1S/C11H13F5N2/c1-2-9-8(11(14,15)16)6-18(17-9)5-7-3-10(12,13)4-7/h6-7H,2-5H2,1H3
InChIKeyMBGJXDSPZFUVSQ-UHFFFAOYSA-N
MW268.23 g/mol
LogP3.51
Rot. Bonds3

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

1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole (PubChem CID 175828622) has the molecular formula C11H13F5N2 and a molecular weight of 268.23 g/mol. Its IUPAC name is 1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole
PubChem CID175828622
Molecular FormulaC11H13F5N2
Molecular Weight268.23 g/mol
Exact Mass268.10
IUPAC Name1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole
SMILESCCc1nn(CC2CC(F)(F)C2)cc1C(F)(F)F
InChIInChI=1S/C11H13F5N2/c1-2-9-8(11(14,15)16)6-18(17-9)5-7-3-10(12,13)4-7/h6-7H,2-5H2,1H3
InChIKeyMBGJXDSPZFUVSQ-UHFFFAOYSA-N
XLogP3.51
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole (CID 175828622) is 1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole is CCc1nn(CC2CC(F)(F)C2)cc1C(F)(F)F.
What is the InChIKey of 1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole?
The InChIKey is MBGJXDSPZFUVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F5N2/c1-2-9-8(11(14,15)16)6-18(17-9)5-7-3-10(12,13)4-7/h6-7H,2-5H2,1H3.
What are the key properties of 1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole?
1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole has a molecular weight of 268.23 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 175828622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).