1-cyclobutyl-3-(2,2-difluoroethyl)-4-propan-2-ylpyrazole

C12H18F2N2 — CID 170175327

IUPAC1-cyclobutyl-3-(2,2-difluoroethyl)-4-propan-2-ylpyrazole
SMILESCC(C)c1cn(C2CCC2)nc1CC(F)F
InChIInChI=1S/C12H18F2N2/c1-8(2)10-7-16(9-4-3-5-9)15-11(10)6-12(13)14/h7-9,12H,3-6H2,1-2H3
InChIKeyYINAXSQPBHTVNA-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.54
Rot. Bonds4

About 1-cyclobutyl-3-(2,2-difluoroethyl)-4-propan-2-ylpyrazole

1-cyclobutyl-3-(2,2-difluoroethyl)-4-propan-2-ylpyrazole (PubChem CID 170175327) has the molecular formula C12H18F2N2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-cyclobutyl-3-(2,2-difluoroethyl)-4-propan-2-ylpyrazole.

Molecular Properties

Compound Name1-cyclobutyl-3-(2,2-difluoroethyl)-4-propan-2-ylpyrazole
PubChem CID170175327
Molecular FormulaC12H18F2N2
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name1-cyclobutyl-3-(2,2-difluoroethyl)-4-propan-2-ylpyrazole
SMILESCC(C)c1cn(C2CCC2)nc1CC(F)F
InChIInChI=1S/C12H18F2N2/c1-8(2)10-7-16(9-4-3-5-9)15-11(10)6-12(13)14/h7-9,12H,3-6H2,1-2H3
InChIKeyYINAXSQPBHTVNA-UHFFFAOYSA-N
XLogP3.54
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-(2,2-difluoroethyl)-4-propan-2-ylpyrazole?
The IUPAC name of 1-cyclobutyl-3-(2,2-difluoroethyl)-4-propan-2-ylpyrazole (CID 170175327) is 1-cyclobutyl-3-(2,2-difluoroethyl)-4-propan-2-ylpyrazole.
What is the SMILES notation for 1-cyclobutyl-3-(2,2-difluoroethyl)-4-propan-2-ylpyrazole?
The canonical SMILES for 1-cyclobutyl-3-(2,2-difluoroethyl)-4-propan-2-ylpyrazole is CC(C)c1cn(C2CCC2)nc1CC(F)F.
What is the InChIKey of 1-cyclobutyl-3-(2,2-difluoroethyl)-4-propan-2-ylpyrazole?
The InChIKey is YINAXSQPBHTVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2/c1-8(2)10-7-16(9-4-3-5-9)15-11(10)6-12(13)14/h7-9,12H,3-6H2,1-2H3.
What are the key properties of 1-cyclobutyl-3-(2,2-difluoroethyl)-4-propan-2-ylpyrazole?
1-cyclobutyl-3-(2,2-difluoroethyl)-4-propan-2-ylpyrazole has a molecular weight of 228.29 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-(2,2-difluoroethyl)-4-propan-2-ylpyrazole is sourced from PubChem (CID 170175327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).